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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HCV115-c1682742/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV115-c1682742/inputs/seq.fa: 1 curr_seq: _ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCAUGAGCACGAAUCCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUGGAGUUUACUUGUUGC 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................(((((((((((((((...((((.....)).)).))))))))........)))))))..............._ nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 58, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 52, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 51, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 47, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 46, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 45, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 44, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 99 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: 1 Temperature: 1.000000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: 1 Temperature: 1.100000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -462.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984593 (E_RNA) where: Base-Base interactions energy: -15.188 where: short stacking energy: -15.188 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -588.313082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313082 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -251.651 Base-Backbone interact. energy: 0.207 local terms energy: -330.141927 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -559.931073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931073 (E_RNA) where: Base-Base interactions energy: -252.630 where: short stacking energy: -244.666 Base-Backbone interact. energy: -0.514 local terms energy: -306.787122 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -75.183 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -51.953 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: 2 Temperature: 1.000000 Total energy: -519.848881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.848881 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -215.290 Base-Backbone interact. energy: -0.703 local terms energy: -302.511666 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -485.995822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995822 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.035 local terms energy: -296.907838 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -72.619 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -39.844 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: 2 Temperature: 1.100000 Total energy: -516.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.047003 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -173.518 Base-Backbone interact. energy: -2.280 local terms energy: -257.487172 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: -19.800 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -462.994617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.994617 (E_RNA) where: Base-Base interactions energy: -16.604 where: short stacking energy: -16.604 Base-Backbone interact. energy: -0.000 local terms energy: -446.390644 where: bonds (distance) C4'-P energy: -111.392 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -96.418 tors. eta vs tors. theta energy: -51.720 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -463.031850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031850 (E_RNA) where: Base-Base interactions energy: -16.604 where: short stacking energy: -16.604 Base-Backbone interact. energy: -0.000 local terms energy: -446.427886 where: bonds (distance) C4'-P energy: -111.392 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -96.455 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -462.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.570874 (E_RNA) where: Base-Base interactions energy: -16.604 where: short stacking energy: -16.604 Base-Backbone interact. energy: -0.000 local terms energy: -445.966918 where: bonds (distance) C4'-P energy: -111.036 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -96.370 tors. eta vs tors. theta energy: -51.700 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -462.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.570865 (E_RNA) where: Base-Base interactions energy: -16.604 where: short stacking energy: -16.604 Base-Backbone interact. energy: -0.000 local terms energy: -445.966918 where: bonds (distance) C4'-P energy: -111.036 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -96.370 tors. eta vs tors. theta energy: -51.700 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -462.395477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.395477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.395477 (E_RNA) where: Base-Base interactions energy: -16.604 where: short stacking energy: -16.604 Base-Backbone interact. energy: -0.000 local terms energy: -445.791538 where: bonds (distance) C4'-P energy: -111.036 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -96.370 tors. eta vs tors. theta energy: -51.524 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -637.670474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.670474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.670474 (E_RNA) where: Base-Base interactions energy: -294.167 where: short stacking energy: -248.293 Base-Backbone interact. energy: -1.504 local terms energy: -341.999960 where: bonds (distance) C4'-P energy: -81.314 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -54.557 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -659.339813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.339813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.139813 (E_RNA) where: Base-Base interactions energy: -329.432 where: short stacking energy: -223.425 Base-Backbone interact. energy: -0.156 local terms energy: -313.551894 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -574.885266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885266 (E_RNA) where: Base-Base interactions energy: -270.772 where: short stacking energy: -231.079 Base-Backbone interact. energy: -0.233 local terms energy: -303.880497 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -75.592 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -638.339569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.339569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739569 (E_RNA) where: Base-Base interactions energy: -329.783 where: short stacking energy: -182.350 Base-Backbone interact. energy: 0.248 local terms energy: -269.204579 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: -39.600 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -455.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.615537 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -164.864 Base-Backbone interact. energy: -1.335 local terms energy: -266.854525 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -71.697 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -481.300470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.300470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.900470 (E_RNA) where: Base-Base interactions energy: -211.126 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.011 local terms energy: -255.763660 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -72.283 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: -14.400 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -427.688765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.688765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.688765 (E_RNA) where: Base-Base interactions energy: -191.815 where: short stacking energy: -132.137 Base-Backbone interact. energy: -1.676 local terms energy: -234.198136 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -393.399731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.399731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199731 (E_RNA) where: Base-Base interactions energy: -152.376 where: short stacking energy: -95.863 Base-Backbone interact. energy: 3.373 local terms energy: -219.195821 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -334.615734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.615734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.615734 (E_RNA) where: Base-Base interactions energy: -128.555 where: short stacking energy: -93.895 Base-Backbone interact. energy: -1.215 local terms energy: -204.845876 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: 1.382 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -296.966986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.966986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.966986 (E_RNA) where: Base-Base interactions energy: -113.988 where: short stacking energy: -91.926 Base-Backbone interact. energy: 13.222 local terms energy: -196.201697 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: 7.789 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -719.271452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.271452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.271452 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -261.290 Base-Backbone interact. energy: 2.015 local terms energy: -320.766558 where: bonds (distance) C4'-P energy: -81.174 bonds (distance) P-C4' energy: -79.211 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -49.858 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -696.475180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.475180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.075180 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -227.533 Base-Backbone interact. energy: -1.976 local terms energy: -321.066050 where: bonds (distance) C4'-P energy: -74.666 bonds (distance) P-C4' energy: -75.859 flat angles C4'-P-C4' energy: -69.582 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -693.897967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.897967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.697967 (E_RNA) where: Base-Base interactions energy: -366.225 where: short stacking energy: -193.682 Base-Backbone interact. energy: -1.751 local terms energy: -282.722051 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -78.410 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -537.229822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829822 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -183.363 Base-Backbone interact. energy: -1.051 local terms energy: -279.950919 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -66.372 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -555.135357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535357 (E_RNA) where: Base-Base interactions energy: -279.532 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.707 local terms energy: -253.296587 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -71.382 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -437.360582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.360582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.360582 (E_RNA) where: Base-Base interactions energy: -190.874 where: short stacking energy: -134.255 Base-Backbone interact. energy: -1.363 local terms energy: -245.123526 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -15.774 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -456.665059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.665059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.865059 (E_RNA) where: Base-Base interactions energy: -218.803 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.201 local terms energy: -235.860878 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -513.898435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.898435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.098435 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -133.173 Base-Backbone interact. energy: 2.936 local terms energy: -209.144011 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: -55.800 (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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -478.072575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.072575 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -136.597 Base-Backbone interact. energy: 0.589 local terms energy: -200.579746 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: -54.000 (S_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: 4 Temperature: 1.350000 Total energy: -324.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.238325 (E_RNA) where: Base-Base interactions energy: -125.664 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.400 local terms energy: -189.174011 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: -9.000 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -742.288178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.288178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.288178 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -266.585 Base-Backbone interact. energy: -1.936 local terms energy: -317.339236 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -54.642 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -798.545466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.545466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.545466 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -226.915 Base-Backbone interact. energy: -0.386 local terms energy: -302.774100 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: -54.000 (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: 5 Temperature: 1.000000 Total energy: -644.485408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.485408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.285408 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -188.793 Base-Backbone interact. energy: -0.776 local terms energy: -287.920818 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -687.369294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169294 (E_RNA) where: Base-Base interactions energy: -353.163 where: short stacking energy: -222.703 Base-Backbone interact. energy: 1.304 local terms energy: -310.310733 where: bonds (distance) C4'-P energy: -77.374 bonds (distance) P-C4' energy: -71.628 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: -25.200 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -497.384226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.384226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984226 (E_RNA) where: Base-Base interactions energy: -230.210 where: short stacking energy: -139.638 Base-Backbone interact. energy: -1.027 local terms energy: -251.747499 where: bonds (distance) C4'-P energy: -67.161 bonds (distance) P-C4' energy: -71.156 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -535.364586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564586 (E_RNA) where: Base-Base interactions energy: -285.521 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.088 local terms energy: -247.955519 where: bonds (distance) C4'-P energy: -62.831 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -615.776795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.776795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576795 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -136.805 Base-Backbone interact. energy: -1.033 local terms energy: -274.706824 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -78.770 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -520.863602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463602 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -156.188 Base-Backbone interact. energy: 2.870 local terms energy: -224.183051 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -76.957 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: -50.400 (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: 5 Temperature: 1.300000 Total energy: -552.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.068649 (E_RNA) where: Base-Base interactions energy: -267.440 where: short stacking energy: -139.688 Base-Backbone interact. energy: 1.822 local terms energy: -223.450646 where: bonds (distance) C4'-P energy: -74.673 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: -63.000 (S_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: 5 Temperature: 1.350000 Total energy: -308.108566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.108566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.508566 (E_RNA) where: Base-Base interactions energy: -123.584 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.409 local terms energy: -180.515641 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -875.965036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.965036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.965036 (E_RNA) where: Base-Base interactions energy: -477.348 where: short stacking energy: -237.494 Base-Backbone interact. energy: 1.740 local terms energy: -319.357423 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: -81.000 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -758.494466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.494466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.494466 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -253.735 Base-Backbone interact. energy: -2.182 local terms energy: -330.036079 where: bonds (distance) C4'-P energy: -74.272 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -65.177 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -807.360346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.360346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.360346 (E_RNA) where: Base-Base interactions energy: -454.089 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.400 local terms energy: -325.870940 where: bonds (distance) C4'-P energy: -74.613 bonds (distance) P-C4' energy: -73.154 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -605.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.257416 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -180.769 Base-Backbone interact. energy: -1.721 local terms energy: -296.104573 where: bonds (distance) C4'-P energy: -77.427 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: -19.800 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -611.968684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.968684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368684 (E_RNA) where: Base-Base interactions energy: -347.321 where: short stacking energy: -182.676 Base-Backbone interact. energy: -1.798 local terms energy: -259.248967 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -72.171 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -521.976894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576894 (E_RNA) where: Base-Base interactions energy: -272.793 where: short stacking energy: -177.074 Base-Backbone interact. energy: 1.784 local terms energy: -236.568075 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: -14.400 (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: 6 Temperature: 1.200000 Total energy: -578.321524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.321524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921524 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -137.639 Base-Backbone interact. energy: 0.368 local terms energy: -247.795676 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -559.476150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476150 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.251 local terms energy: -236.280822 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: -63.000 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -626.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086089 (E_RNA) where: Base-Base interactions energy: -310.909 where: short stacking energy: -134.958 Base-Backbone interact. energy: 1.034 local terms energy: -217.210782 where: bonds (distance) C4'-P energy: -73.908 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: 1.130 Dist. restrs. and SS energy: -99.000 (S_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: -383.705190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.705190 (E_RNA) where: Base-Base interactions energy: -194.301 where: short stacking energy: -110.184 Base-Backbone interact. energy: 2.077 local terms energy: -155.481896 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: 5.502 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -915.307998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.307998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.907998 (E_RNA) where: Base-Base interactions energy: -500.982 where: short stacking energy: -227.858 Base-Backbone interact. energy: -1.602 local terms energy: -326.323467 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -83.701 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -861.767505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.767505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.967505 (E_RNA) where: Base-Base interactions energy: -524.752 where: short stacking energy: -291.471 Base-Backbone interact. energy: 0.038 local terms energy: -308.254095 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -66.224 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: -28.800 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -721.206397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.206397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.206397 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -243.261 Base-Backbone interact. energy: -2.593 local terms energy: -316.962719 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -73.843 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -600.372018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772018 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -183.640 Base-Backbone interact. energy: -0.272 local terms energy: -290.703028 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -70.209 flat angles C4'-P-C4' energy: -73.583 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: -39.600 (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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -721.173448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.173448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.973448 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -204.835 Base-Backbone interact. energy: -1.316 local terms energy: -291.004210 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -70.632 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -610.892054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.892054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092054 (E_RNA) where: Base-Base interactions energy: -273.672 where: short stacking energy: -161.572 Base-Backbone interact. energy: 0.592 local terms energy: -273.012693 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -73.440 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: -64.800 (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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -519.554916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154916 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -168.184 Base-Backbone interact. energy: 1.957 local terms energy: -271.265663 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -71.695 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: -14.400 (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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -719.456034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.456034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456034 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -164.391 Base-Backbone interact. energy: 6.308 local terms energy: -234.203203 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -488.145076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.345076 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -102.253 Base-Backbone interact. energy: 0.624 local terms energy: -195.950492 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -456.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.837021 (E_RNA) where: Base-Base interactions energy: -225.623 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.237 local terms energy: -190.977079 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -915.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.536227 (E_RNA) where: Base-Base interactions energy: -499.836 where: short stacking energy: -244.246 Base-Backbone interact. energy: -2.618 local terms energy: -334.082502 where: bonds (distance) C4'-P energy: -83.237 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -71.852 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -891.162167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.162167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.362167 (E_RNA) where: Base-Base interactions energy: -524.704 where: short stacking energy: -291.830 Base-Backbone interact. energy: -1.037 local terms energy: -336.621701 where: bonds (distance) C4'-P energy: -78.321 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -28.800 (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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -724.549650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.549650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.549650 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -228.650 Base-Backbone interact. energy: -1.336 local terms energy: -298.988191 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -72.895 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -665.382536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.382536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.182536 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -187.022 Base-Backbone interact. energy: 2.933 local terms energy: -279.216240 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: -52.200 (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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -757.072040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.072040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.272040 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -216.255 Base-Backbone interact. energy: -1.991 local terms energy: -282.649463 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: -37.800 (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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -630.055323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.055323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855323 (E_RNA) where: Base-Base interactions energy: -314.855 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.859 local terms energy: -244.141725 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: -70.200 (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: 8 Temperature: 1.200000 Total energy: -767.026488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.026488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.826488 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -176.057 Base-Backbone interact. energy: 4.288 local terms energy: -276.752417 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -66.290 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -498.351240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951240 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -141.264 Base-Backbone interact. energy: -1.483 local terms energy: -242.890388 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: -14.400 (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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -564.354219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954219 (E_RNA) where: Base-Base interactions energy: -269.949 where: short stacking energy: -114.118 Base-Backbone interact. energy: -1.041 local terms energy: -206.963705 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -471.615558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.615558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.015558 (E_RNA) where: Base-Base interactions energy: -232.495 where: short stacking energy: -125.984 Base-Backbone interact. energy: 0.602 local terms energy: -182.122046 where: bonds (distance) C4'-P energy: -71.575 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -981.358053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.358053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.758053 (E_RNA) where: Base-Base interactions energy: -580.652 where: short stacking energy: -250.254 Base-Backbone interact. energy: -2.703 local terms energy: -313.403327 where: bonds (distance) C4'-P energy: -65.567 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -84.600 (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: 9 Temperature: 0.950000 Total energy: -937.540233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.540233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.740233 (E_RNA) where: Base-Base interactions energy: -568.368 where: short stacking energy: -273.627 Base-Backbone interact. energy: 1.159 local terms energy: -341.531496 where: bonds (distance) C4'-P energy: -64.630 bonds (distance) P-C4' energy: -76.054 flat angles C4'-P-C4' energy: -78.692 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: -28.800 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -808.550975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.550975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.150975 (E_RNA) where: Base-Base interactions energy: -491.644 where: short stacking energy: -237.187 Base-Backbone interact. energy: -0.816 local terms energy: -301.691409 where: bonds (distance) C4'-P energy: -67.574 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -841.069199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.069199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.069199 (E_RNA) where: Base-Base interactions energy: -489.141 where: short stacking energy: -223.717 Base-Backbone interact. energy: -3.896 local terms energy: -312.031768 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -78.799 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: -36.000 (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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -655.913586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.913586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113586 (E_RNA) where: Base-Base interactions energy: -330.823 where: short stacking energy: -188.045 Base-Backbone interact. energy: 3.177 local terms energy: -263.467415 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -71.232 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: -64.800 (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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -905.370489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.370489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.770489 (E_RNA) where: Base-Base interactions energy: -497.213 where: short stacking energy: -215.579 Base-Backbone interact. energy: -0.484 local terms energy: -278.073495 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -640.997257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797257 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.565 local terms energy: -262.369716 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -67.131 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: -61.200 (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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -637.624455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.624455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624455 (E_RNA) where: Base-Base interactions energy: -340.415 where: short stacking energy: -170.180 Base-Backbone interact. energy: 0.241 local terms energy: -216.450087 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: -81.000 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -449.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.982303 (E_RNA) where: Base-Base interactions energy: -240.204 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.512 local terms energy: -194.266546 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -641.649807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.649807 (E_RNA) where: Base-Base interactions energy: -320.208 where: short stacking energy: -147.114 Base-Backbone interact. energy: -1.227 local terms energy: -212.214413 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1016.863669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.863669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.063669 (E_RNA) where: Base-Base interactions energy: -602.231 where: short stacking energy: -274.267 Base-Backbone interact. energy: -3.409 local terms energy: -328.423219 where: bonds (distance) C4'-P energy: -69.450 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -968.912245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.912245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.112245 (E_RNA) where: Base-Base interactions energy: -601.548 where: short stacking energy: -284.212 Base-Backbone interact. energy: -0.375 local terms energy: -338.188987 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -77.026 flat angles C4'-P-C4' energy: -76.401 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: -28.800 (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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -869.886213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.886213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.686213 (E_RNA) where: Base-Base interactions energy: -524.923 where: short stacking energy: -269.728 Base-Backbone interact. energy: 1.735 local terms energy: -312.498578 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -772.047909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.047909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.447909 (E_RNA) where: Base-Base interactions energy: -471.051 where: short stacking energy: -251.346 Base-Backbone interact. energy: -1.390 local terms energy: -296.006893 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: -3.600 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -968.883901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.883901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.283901 (E_RNA) where: Base-Base interactions energy: -538.363 where: short stacking energy: -252.149 Base-Backbone interact. energy: -2.306 local terms energy: -298.614944 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: -129.600 (S_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: 10 Temperature: 1.150000 Total energy: -664.185227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985227 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -175.423 Base-Backbone interact. energy: 0.364 local terms energy: -239.409171 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: -79.200 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -636.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847798 (E_RNA) where: Base-Base interactions energy: -336.218 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.685 local terms energy: -225.944480 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: -73.800 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -619.064315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.064315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064315 (E_RNA) where: Base-Base interactions energy: -302.006 where: short stacking energy: -158.871 Base-Backbone interact. energy: 1.378 local terms energy: -237.437077 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: -81.000 (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: 10 Temperature: 1.300000 Total energy: -683.109231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.109231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109231 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -162.687 Base-Backbone interact. energy: 3.574 local terms energy: -246.739187 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -396.029798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.029798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.029798 (E_RNA) where: Base-Base interactions energy: -168.098 where: short stacking energy: -109.111 Base-Backbone interact. energy: -1.321 local terms energy: -208.611457 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -956.179077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.179077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.979077 (E_RNA) where: Base-Base interactions energy: -549.565 where: short stacking energy: -287.435 Base-Backbone interact. energy: -2.986 local terms energy: -324.427330 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1007.075209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.075209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.275209 (E_RNA) where: Base-Base interactions energy: -633.486 where: short stacking energy: -295.324 Base-Backbone interact. energy: -1.651 local terms energy: -343.138634 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: -28.800 (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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -908.280205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.280205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.080205 (E_RNA) where: Base-Base interactions energy: -553.075 where: short stacking energy: -276.418 Base-Backbone interact. energy: 1.534 local terms energy: -322.539241 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1033.905458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.905458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.105458 (E_RNA) where: Base-Base interactions energy: -592.311 where: short stacking energy: -279.840 Base-Backbone interact. energy: 2.272 local terms energy: -325.065986 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -647.977764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.977764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.977764 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -215.450 Base-Backbone interact. energy: -1.175 local terms energy: -280.728510 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -668.935046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.935046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735046 (E_RNA) where: Base-Base interactions energy: -341.158 where: short stacking energy: -169.915 Base-Backbone interact. energy: 0.191 local terms energy: -257.767874 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: -70.200 (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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -675.728456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.728456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528456 (E_RNA) where: Base-Base interactions energy: -342.677 where: short stacking energy: -171.463 Base-Backbone interact. energy: -2.444 local terms energy: -260.407594 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: -70.200 (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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -748.086023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.086023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.686023 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -191.971 Base-Backbone interact. energy: -2.109 local terms energy: -250.216933 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -616.019184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.019184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219184 (E_RNA) where: Base-Base interactions energy: -302.201 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.873 local terms energy: -230.145794 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -427.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614040 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -109.413 Base-Backbone interact. energy: -1.427 local terms energy: -201.150253 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1048.682724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.682724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.682724 (E_RNA) where: Base-Base interactions energy: -679.908 where: short stacking energy: -288.291 Base-Backbone interact. energy: -1.121 local terms energy: -340.653697 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: -27.000 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -936.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.740749 (E_RNA) where: Base-Base interactions energy: -527.039 where: short stacking energy: -257.820 Base-Backbone interact. energy: -0.813 local terms energy: -329.888412 where: bonds (distance) C4'-P energy: -66.605 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1025.209531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.209531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.609531 (E_RNA) where: Base-Base interactions energy: -566.149 where: short stacking energy: -264.834 Base-Backbone interact. energy: 2.013 local terms energy: -331.472870 where: bonds (distance) C4'-P energy: -79.686 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -906.069532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.069532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.069532 (E_RNA) where: Base-Base interactions energy: -554.880 where: short stacking energy: -248.688 Base-Backbone interact. energy: -0.632 local terms energy: -314.557232 where: bonds (distance) C4'-P energy: -71.681 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: -36.000 (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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -820.985935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.985935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.985935 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -259.220 Base-Backbone interact. energy: -2.011 local terms energy: -279.858333 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -613.309199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.309199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.309199 (E_RNA) where: Base-Base interactions energy: -343.863 where: short stacking energy: -174.600 Base-Backbone interact. energy: -2.223 local terms energy: -267.223067 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -49.363 tors. eta vs tors. theta energy: -29.159 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -779.433657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.433657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.233657 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -171.866 Base-Backbone interact. energy: 0.003 local terms energy: -259.040827 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -737.878625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.878625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.278625 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -174.093 Base-Backbone interact. energy: -1.528 local terms energy: -232.395117 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -630.166593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.166593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166593 (E_RNA) where: Base-Base interactions energy: -308.767 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.517 local terms energy: -239.882761 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -48.467 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -461.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.512845 (E_RNA) where: Base-Base interactions energy: -234.117 where: short stacking energy: -97.713 Base-Backbone interact. energy: -2.438 local terms energy: -197.957765 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: 13.025 Dist. restrs. and SS energy: -27.000 (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: 13 Temperature: 0.900000 Total energy: -1077.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.361209 (E_RNA) where: Base-Base interactions energy: -696.945 where: short stacking energy: -304.014 Base-Backbone interact. energy: 1.091 local terms energy: -354.506556 where: bonds (distance) C4'-P energy: -75.591 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1068.014725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.014725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.814725 (E_RNA) where: Base-Base interactions energy: -588.100 where: short stacking energy: -289.220 Base-Backbone interact. energy: 2.479 local terms energy: -358.193710 where: bonds (distance) C4'-P energy: -75.400 bonds (distance) P-C4' energy: -72.268 flat angles C4'-P-C4' energy: -76.051 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -879.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.357932 (E_RNA) where: Base-Base interactions energy: -502.049 where: short stacking energy: -256.625 Base-Backbone interact. energy: -1.022 local terms energy: -301.286846 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -69.707 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -952.005799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.005799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.005799 (E_RNA) where: Base-Base interactions energy: -598.743 where: short stacking energy: -265.415 Base-Backbone interact. energy: -2.105 local terms energy: -315.158083 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: -36.000 (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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -812.064787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.064787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.664787 (E_RNA) where: Base-Base interactions energy: -457.702 where: short stacking energy: -217.487 Base-Backbone interact. energy: 5.071 local terms energy: -282.034026 where: bonds (distance) C4'-P energy: -64.631 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: -77.400 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -824.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.285553 (E_RNA) where: Base-Base interactions energy: -448.712 where: short stacking energy: -202.347 Base-Backbone interact. energy: -2.152 local terms energy: -265.422067 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -595.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822832 (E_RNA) where: Base-Base interactions energy: -334.391 where: short stacking energy: -167.011 Base-Backbone interact. energy: -3.749 local terms energy: -257.683011 where: bonds (distance) C4'-P energy: -61.873 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -812.422525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.822525 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -197.756 Base-Backbone interact. energy: -0.063 local terms energy: -248.323679 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -675.082005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.082005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682005 (E_RNA) where: Base-Base interactions energy: -356.570 where: short stacking energy: -168.321 Base-Backbone interact. energy: -2.679 local terms energy: -229.432990 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -466.347905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.347905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347905 (E_RNA) where: Base-Base interactions energy: -233.084 where: short stacking energy: -122.234 Base-Backbone interact. energy: 0.762 local terms energy: -207.025811 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: -27.000 (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: 14 Temperature: 0.900000 Total energy: -1084.546258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.546258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.546258 (E_RNA) where: Base-Base interactions energy: -705.305 where: short stacking energy: -288.342 Base-Backbone interact. energy: -1.159 local terms energy: -351.082250 where: bonds (distance) C4'-P energy: -74.377 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -76.096 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1101.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.209184 (E_RNA) where: Base-Base interactions energy: -631.729 where: short stacking energy: -294.187 Base-Backbone interact. energy: -1.090 local terms energy: -342.390751 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -73.934 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -957.976231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.976231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.976231 (E_RNA) where: Base-Base interactions energy: -583.878 where: short stacking energy: -236.082 Base-Backbone interact. energy: -3.966 local terms energy: -334.131561 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -942.514352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.514352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.914352 (E_RNA) where: Base-Base interactions energy: -539.241 where: short stacking energy: -259.399 Base-Backbone interact. energy: 0.261 local terms energy: -318.935023 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -84.600 (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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -931.503107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.503107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.103107 (E_RNA) where: Base-Base interactions energy: -507.741 where: short stacking energy: -247.982 Base-Backbone interact. energy: 2.530 local terms energy: -312.892599 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -77.159 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -861.095564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.895564 (E_RNA) where: Base-Base interactions energy: -514.610 where: short stacking energy: -230.957 Base-Backbone interact. energy: 1.338 local terms energy: -268.623575 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -79.200 (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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -826.475167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.475167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.075167 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -210.923 Base-Backbone interact. energy: 6.168 local terms energy: -268.574736 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: -131.400 (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: 14 Temperature: 1.250000 Total energy: -526.842577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.842577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.442577 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -149.456 Base-Backbone interact. energy: -1.108 local terms energy: -245.766547 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: -5.400 (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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -710.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.598137 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -180.468 Base-Backbone interact. energy: -1.812 local terms energy: -244.980995 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -501.111219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.311219 (E_RNA) where: Base-Base interactions energy: -272.521 where: short stacking energy: -123.424 Base-Backbone interact. energy: 2.398 local terms energy: -166.188236 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1104.623754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.623754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.823754 (E_RNA) where: Base-Base interactions energy: -710.158 where: short stacking energy: -320.783 Base-Backbone interact. energy: -2.013 local terms energy: -363.653017 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -83.374 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1088.807134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.807134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.607134 (E_RNA) where: Base-Base interactions energy: -616.759 where: short stacking energy: -303.821 Base-Backbone interact. energy: 1.117 local terms energy: -348.965825 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -76.859 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -964.673944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.673944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.673944 (E_RNA) where: Base-Base interactions energy: -626.885 where: short stacking energy: -267.971 Base-Backbone interact. energy: -2.593 local terms energy: -299.196359 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -942.911174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.911174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.911174 (E_RNA) where: Base-Base interactions energy: -520.324 where: short stacking energy: -246.620 Base-Backbone interact. energy: -1.427 local terms energy: -304.160076 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: -117.000 (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: 15 Temperature: 1.100000 Total energy: -842.236164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.236164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.036164 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -225.276 Base-Backbone interact. energy: -1.614 local terms energy: -312.749358 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -76.666 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -825.835869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.835869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.235869 (E_RNA) where: Base-Base interactions energy: -480.093 where: short stacking energy: -227.784 Base-Backbone interact. energy: 6.336 local terms energy: -276.478253 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -73.038 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -833.643138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.643138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.843138 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -196.303 Base-Backbone interact. energy: 2.526 local terms energy: -259.515054 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -691.937284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.937284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.537284 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -188.816 Base-Backbone interact. energy: 0.498 local terms energy: -228.263401 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -478.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563737 (E_RNA) where: Base-Base interactions energy: -245.233 where: short stacking energy: -127.008 Base-Backbone interact. energy: 0.226 local terms energy: -224.556967 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -67.479 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -549.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.649195 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.776 local terms energy: -245.558525 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1133.096581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.096581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.296581 (E_RNA) where: Base-Base interactions energy: -639.834 where: short stacking energy: -319.835 Base-Backbone interact. energy: -2.917 local terms energy: -362.545139 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -76.642 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1067.493939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.493939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.693939 (E_RNA) where: Base-Base interactions energy: -688.415 where: short stacking energy: -297.151 Base-Backbone interact. energy: -3.242 local terms energy: -347.036080 where: bonds (distance) C4'-P energy: -74.471 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -83.781 Dist. restrs. and SS energy: -28.800 (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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1017.572862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.572862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.572862 (E_RNA) where: Base-Base interactions energy: -642.767 where: short stacking energy: -279.735 Base-Backbone interact. energy: 0.715 local terms energy: -339.521065 where: bonds (distance) C4'-P energy: -70.347 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -980.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.619396 (E_RNA) where: Base-Base interactions energy: -539.184 where: short stacking energy: -246.990 Base-Backbone interact. energy: 4.290 local terms energy: -326.725128 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -859.828124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.828124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.028124 (E_RNA) where: Base-Base interactions energy: -472.499 where: short stacking energy: -227.423 Base-Backbone interact. energy: 2.912 local terms energy: -307.440864 where: bonds (distance) C4'-P energy: -73.417 bonds (distance) P-C4' energy: -68.659 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -788.405796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.405796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.405796 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -210.576 Base-Backbone interact. energy: 2.885 local terms energy: -270.879570 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: -81.000 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -815.938771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.938771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.938771 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -185.843 Base-Backbone interact. energy: 2.755 local terms energy: -273.098775 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -712.246108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.246108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.846108 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -181.758 Base-Backbone interact. energy: 0.283 local terms energy: -244.521967 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: -86.400 (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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -588.584070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984070 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -123.404 Base-Backbone interact. energy: 2.134 local terms energy: -192.906295 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -482.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.225796 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -125.339 Base-Backbone interact. energy: 1.452 local terms energy: -238.537512 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1154.965610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.965610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.965610 (E_RNA) where: Base-Base interactions energy: -674.636 where: short stacking energy: -309.242 Base-Backbone interact. energy: 1.386 local terms energy: -355.715825 where: bonds (distance) C4'-P energy: -81.366 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -69.996 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: -126.000 (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: 17 Temperature: 0.950000 Total energy: -1078.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.959986 (E_RNA) where: Base-Base interactions energy: -718.892 where: short stacking energy: -333.503 Base-Backbone interact. energy: 1.678 local terms energy: -332.745965 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: -28.800 (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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -982.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.018125 (E_RNA) where: Base-Base interactions energy: -628.826 where: short stacking energy: -273.370 Base-Backbone interact. energy: -0.919 local terms energy: -318.273233 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -77.598 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -995.499611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.499611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.299611 (E_RNA) where: Base-Base interactions energy: -576.396 where: short stacking energy: -257.714 Base-Backbone interact. energy: -0.670 local terms energy: -294.234034 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -925.462756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.462756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.262756 (E_RNA) where: Base-Base interactions energy: -562.426 where: short stacking energy: -247.965 Base-Backbone interact. energy: -1.332 local terms energy: -282.504459 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -901.882164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.882164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.482164 (E_RNA) where: Base-Base interactions energy: -480.401 where: short stacking energy: -233.588 Base-Backbone interact. energy: -0.595 local terms energy: -289.485936 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -736.492327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.492327 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -175.920 Base-Backbone interact. energy: -5.727 local terms energy: -248.911271 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -73.331 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -714.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221678 (E_RNA) where: Base-Base interactions energy: -372.356 where: short stacking energy: -187.202 Base-Backbone interact. energy: -1.536 local terms energy: -256.330084 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -643.504960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.504960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504960 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -153.954 Base-Backbone interact. energy: 0.738 local terms energy: -229.808858 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -386.370791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.370791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.370791 (E_RNA) where: Base-Base interactions energy: -182.456 where: short stacking energy: -123.852 Base-Backbone interact. energy: 4.034 local terms energy: -207.948767 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -5.590 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1183.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.507097 (E_RNA) where: Base-Base interactions energy: -674.479 where: short stacking energy: -318.988 Base-Backbone interact. energy: -0.994 local terms energy: -378.034546 where: bonds (distance) C4'-P energy: -76.226 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -86.489 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -83.936 Dist. restrs. and SS energy: -129.600 (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: 18 Temperature: 0.950000 Total energy: -1101.929831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.929831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.329831 (E_RNA) where: Base-Base interactions energy: -734.084 where: short stacking energy: -321.499 Base-Backbone interact. energy: -1.992 local terms energy: -335.253704 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -82.594 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -79.234 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1079.809628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.809628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.809628 (E_RNA) where: Base-Base interactions energy: -622.397 where: short stacking energy: -295.392 Base-Backbone interact. energy: 2.392 local terms energy: -333.804665 where: bonds (distance) C4'-P energy: -75.836 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -955.412242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.412242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.412242 (E_RNA) where: Base-Base interactions energy: -620.345 where: short stacking energy: -246.623 Base-Backbone interact. energy: -1.101 local terms energy: -297.966870 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -63.905 flat angles C4'-P-C4' energy: -72.138 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -939.160095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.160095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.760095 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -249.180 Base-Backbone interact. energy: 1.408 local terms energy: -307.992629 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -70.681 flat angles C4'-P-C4' energy: -77.392 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -870.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.106982 (E_RNA) where: Base-Base interactions energy: -514.110 where: short stacking energy: -221.659 Base-Backbone interact. energy: 1.335 local terms energy: -280.332050 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -756.513961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.513961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.913961 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -199.206 Base-Backbone interact. energy: -0.037 local terms energy: -278.071202 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -730.295360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.295360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.095360 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.779 local terms energy: -252.514096 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -677.543721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.543721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.543721 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -169.401 Base-Backbone interact. energy: 1.860 local terms energy: -229.841140 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -393.603986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.603986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203986 (E_RNA) where: Base-Base interactions energy: -191.766 where: short stacking energy: -115.384 Base-Backbone interact. energy: 5.126 local terms energy: -192.564468 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: 9.352 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1161.421607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.421607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.821607 (E_RNA) where: Base-Base interactions energy: -676.317 where: short stacking energy: -306.260 Base-Backbone interact. energy: 0.693 local terms energy: -356.197137 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -76.506 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -82.804 Dist. restrs. and SS energy: -129.600 (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: 19 Temperature: 0.950000 Total energy: -1100.102700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.102700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.502700 (E_RNA) where: Base-Base interactions energy: -729.588 where: short stacking energy: -309.046 Base-Backbone interact. energy: 1.841 local terms energy: -341.756250 where: bonds (distance) C4'-P energy: -73.900 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1090.418536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.418536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.218536 (E_RNA) where: Base-Base interactions energy: -625.018 where: short stacking energy: -306.548 Base-Backbone interact. energy: -1.020 local terms energy: -340.180617 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -78.306 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -978.898169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.898169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.698169 (E_RNA) where: Base-Base interactions energy: -539.261 where: short stacking energy: -259.103 Base-Backbone interact. energy: -1.830 local terms energy: -304.606820 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -65.422 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -919.411534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.411534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.411534 (E_RNA) where: Base-Base interactions energy: -578.570 where: short stacking energy: -236.823 Base-Backbone interact. energy: -2.157 local terms energy: -302.684050 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -72.185 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -914.029951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.029951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.629951 (E_RNA) where: Base-Base interactions energy: -560.207 where: short stacking energy: -230.232 Base-Backbone interact. energy: 0.940 local terms energy: -268.362956 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -757.562184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.562184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.162184 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -204.132 Base-Backbone interact. energy: 1.457 local terms energy: -265.705007 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -757.284893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.284893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.284893 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -177.313 Base-Backbone interact. energy: -2.613 local terms energy: -265.286513 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: -81.000 (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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -728.815212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.815212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.215212 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -159.622 Base-Backbone interact. energy: 3.468 local terms energy: -253.968787 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -423.599669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.599669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.799669 (E_RNA) where: Base-Base interactions energy: -202.845 where: short stacking energy: -113.188 Base-Backbone interact. energy: 0.093 local terms energy: -192.047436 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: 5.848 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1126.401037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.401037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.801037 (E_RNA) where: Base-Base interactions energy: -744.598 where: short stacking energy: -309.897 Base-Backbone interact. energy: -2.461 local terms energy: -348.742458 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -76.390 Dist. restrs. and SS energy: -30.600 (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: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1154.845991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.845991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.045991 (E_RNA) where: Base-Base interactions energy: -661.538 where: short stacking energy: -306.407 Base-Backbone interact. energy: -1.126 local terms energy: -364.382026 where: bonds (distance) C4'-P energy: -69.304 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -80.106 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -89.312 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1127.374369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.774369 (E_RNA) where: Base-Base interactions energy: -643.909 where: short stacking energy: -295.797 Base-Backbone interact. energy: -1.873 local terms energy: -360.992266 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -84.752 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -965.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.330797 (E_RNA) where: Base-Base interactions energy: -519.145 where: short stacking energy: -225.970 Base-Backbone interact. energy: -1.253 local terms energy: -315.932891 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -928.061987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.061987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.061987 (E_RNA) where: Base-Base interactions energy: -563.032 where: short stacking energy: -225.579 Base-Backbone interact. energy: -0.580 local terms energy: -328.450105 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -904.768281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.768281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.168281 (E_RNA) where: Base-Base interactions energy: -528.756 where: short stacking energy: -242.827 Base-Backbone interact. energy: 1.525 local terms energy: -292.938172 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -74.895 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -767.217375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.217375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.417375 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -220.645 Base-Backbone interact. energy: -1.197 local terms energy: -257.098877 where: bonds (distance) C4'-P energy: -64.330 bonds (distance) P-C4' energy: -72.960 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -708.677051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.677051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.877051 (E_RNA) where: Base-Base interactions energy: -375.211 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.197 local terms energy: -250.469529 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -789.150870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.150870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.950870 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -190.432 Base-Backbone interact. energy: -1.314 local terms energy: -239.660563 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: -124.200 (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: 20 Temperature: 1.350000 Total energy: -436.003261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.003261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.803261 (E_RNA) where: Base-Base interactions energy: -207.484 where: short stacking energy: -114.660 Base-Backbone interact. energy: -1.356 local terms energy: -201.963680 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: 1.989 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1100.398978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.998978 (E_RNA) where: Base-Base interactions energy: -721.479 where: short stacking energy: -313.173 Base-Backbone interact. energy: -1.070 local terms energy: -345.449612 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1180.869327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.869327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.069327 (E_RNA) where: Base-Base interactions energy: -694.334 where: short stacking energy: -318.740 Base-Backbone interact. energy: -2.646 local terms energy: -356.089504 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -83.465 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1130.041467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.041467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.841467 (E_RNA) where: Base-Base interactions energy: -659.030 where: short stacking energy: -285.464 Base-Backbone interact. energy: -1.922 local terms energy: -344.890024 where: bonds (distance) C4'-P energy: -71.740 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1009.422691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.422691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.422691 (E_RNA) where: Base-Base interactions energy: -545.136 where: short stacking energy: -276.935 Base-Backbone interact. energy: -0.337 local terms energy: -328.949440 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -915.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.454187 (E_RNA) where: Base-Base interactions energy: -572.115 where: short stacking energy: -271.205 Base-Backbone interact. energy: -1.827 local terms energy: -305.511885 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -53.037 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -927.040094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.040094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.440094 (E_RNA) where: Base-Base interactions energy: -559.062 where: short stacking energy: -254.577 Base-Backbone interact. energy: -0.875 local terms energy: -282.503781 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -792.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.730485 (E_RNA) where: Base-Base interactions energy: -448.953 where: short stacking energy: -219.389 Base-Backbone interact. energy: 0.008 local terms energy: -260.785502 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -824.022398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.022398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.822398 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -198.513 Base-Backbone interact. energy: 1.340 local terms energy: -250.924893 where: bonds (distance) C4'-P energy: -65.093 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -681.563829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.563829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963829 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -178.467 Base-Backbone interact. energy: -1.649 local terms energy: -223.486097 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: -84.600 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -448.500572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.500572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.300572 (E_RNA) where: Base-Base interactions energy: -213.550 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.692 local terms energy: -209.057945 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1234.929524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.929524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.929524 (E_RNA) where: Base-Base interactions energy: -744.996 where: short stacking energy: -339.028 Base-Backbone interact. energy: -0.101 local terms energy: -363.833364 where: bonds (distance) C4'-P energy: -77.710 bonds (distance) P-C4' energy: -77.870 flat angles C4'-P-C4' energy: -81.174 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -90.155 Dist. restrs. and SS energy: -126.000 (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: 22 Temperature: 0.950000 Total energy: -1100.988958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.988958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.188958 (E_RNA) where: Base-Base interactions energy: -739.982 where: short stacking energy: -327.440 Base-Backbone interact. energy: 1.863 local terms energy: -334.070005 where: bonds (distance) C4'-P energy: -71.824 bonds (distance) P-C4' energy: -69.405 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -86.935 Dist. restrs. and SS energy: -28.800 (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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1161.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.132116 (E_RNA) where: Base-Base interactions energy: -684.228 where: short stacking energy: -316.117 Base-Backbone interact. energy: -1.239 local terms energy: -351.665212 where: bonds (distance) C4'-P energy: -69.130 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -81.422 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1017.071092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.071092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.671092 (E_RNA) where: Base-Base interactions energy: -589.362 where: short stacking energy: -250.826 Base-Backbone interact. energy: -0.197 local terms energy: -296.112546 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -908.206105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.206105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.206105 (E_RNA) where: Base-Base interactions energy: -559.048 where: short stacking energy: -258.588 Base-Backbone interact. energy: 1.643 local terms energy: -314.801238 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -84.375 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -936.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.953910 (E_RNA) where: Base-Base interactions energy: -546.796 where: short stacking energy: -236.525 Base-Backbone interact. energy: 0.263 local terms energy: -303.421426 where: bonds (distance) C4'-P energy: -69.739 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: -86.400 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -849.713389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.713389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.713389 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -205.873 Base-Backbone interact. energy: 5.555 local terms energy: -274.912298 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -769.038033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.038033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.438033 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -197.653 Base-Backbone interact. energy: 1.904 local terms energy: -257.978106 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -701.111228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.111228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.311228 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.000 local terms energy: -271.544439 where: bonds (distance) C4'-P energy: -69.022 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -465.530636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.130636 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -110.491 Base-Backbone interact. energy: -0.037 local terms energy: -216.711043 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1233.426588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.426588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.826588 (E_RNA) where: Base-Base interactions energy: -750.841 where: short stacking energy: -323.885 Base-Backbone interact. energy: -0.876 local terms energy: -352.108801 where: bonds (distance) C4'-P energy: -77.048 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1201.795556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.795556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.595556 (E_RNA) where: Base-Base interactions energy: -716.974 where: short stacking energy: -300.434 Base-Backbone interact. energy: 0.595 local terms energy: -361.216709 where: bonds (distance) C4'-P energy: -71.138 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -79.930 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -84.930 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1063.281361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.281361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.481361 (E_RNA) where: Base-Base interactions energy: -696.038 where: short stacking energy: -275.188 Base-Backbone interact. energy: 0.549 local terms energy: -338.992191 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -78.372 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -72.326 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1059.821311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.821311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.421311 (E_RNA) where: Base-Base interactions energy: -600.182 where: short stacking energy: -277.706 Base-Backbone interact. energy: -0.860 local terms energy: -327.378471 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -72.130 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -902.973225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.973225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.773225 (E_RNA) where: Base-Base interactions energy: -572.056 where: short stacking energy: -223.255 Base-Backbone interact. energy: 0.374 local terms energy: -297.091440 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -67.499 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -978.437629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.437629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.837629 (E_RNA) where: Base-Base interactions energy: -582.972 where: short stacking energy: -239.231 Base-Backbone interact. energy: 0.132 local terms energy: -310.997523 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -73.316 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -886.207728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.207728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.207728 (E_RNA) where: Base-Base interactions energy: -487.882 where: short stacking energy: -221.594 Base-Backbone interact. energy: -2.179 local terms energy: -270.147031 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -74.627 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -721.525828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.525828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.125828 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -187.409 Base-Backbone interact. energy: 0.109 local terms energy: -254.105699 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -81.630 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -723.991468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.991468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.191468 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -181.170 Base-Backbone interact. energy: 4.574 local terms energy: -251.142738 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -529.974413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.974413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.574413 (E_RNA) where: Base-Base interactions energy: -242.307 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.331 local terms energy: -218.936569 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1265.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.574254 (E_RNA) where: Base-Base interactions energy: -779.869 where: short stacking energy: -343.976 Base-Backbone interact. energy: -0.612 local terms energy: -355.092989 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -72.489 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -85.410 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1177.956905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.956905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.956905 (E_RNA) where: Base-Base interactions energy: -694.099 where: short stacking energy: -307.764 Base-Backbone interact. energy: -0.436 local terms energy: -357.422204 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -81.340 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1080.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.960137 (E_RNA) where: Base-Base interactions energy: -613.103 where: short stacking energy: -283.915 Base-Backbone interact. energy: -0.019 local terms energy: -332.838148 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -80.505 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1035.481171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.481171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.081171 (E_RNA) where: Base-Base interactions energy: -682.660 where: short stacking energy: -297.463 Base-Backbone interact. energy: -2.013 local terms energy: -318.407460 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -997.060530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.060530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.460530 (E_RNA) where: Base-Base interactions energy: -634.831 where: short stacking energy: -264.930 Base-Backbone interact. energy: 1.310 local terms energy: -278.939745 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. 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: -888.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.108724 (E_RNA) where: Base-Base interactions energy: -567.663 where: short stacking energy: -234.175 Base-Backbone interact. energy: 8.759 local terms energy: -288.205176 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: -41.400 (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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -875.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.874774 (E_RNA) where: Base-Base interactions energy: -493.826 where: short stacking energy: -230.771 Base-Backbone interact. energy: 0.467 local terms energy: -254.515869 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -760.567444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.567444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.367444 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -207.086 Base-Backbone interact. energy: 0.803 local terms energy: -281.411446 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -720.487128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.487128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.687128 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -194.997 Base-Backbone interact. energy: -0.323 local terms energy: -237.426394 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -629.551026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.551026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551026 (E_RNA) where: Base-Base interactions energy: -313.240 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.188 local terms energy: -217.122953 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1251.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.237839 (E_RNA) where: Base-Base interactions energy: -768.894 where: short stacking energy: -325.424 Base-Backbone interact. energy: -1.329 local terms energy: -357.015352 where: bonds (distance) C4'-P energy: -78.523 bonds (distance) P-C4' energy: -73.840 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -88.040 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1175.710964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.710964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.310964 (E_RNA) where: Base-Base interactions energy: -725.523 where: short stacking energy: -313.652 Base-Backbone interact. energy: -0.560 local terms energy: -327.227775 where: bonds (distance) C4'-P energy: -68.263 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1138.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.823754 (E_RNA) where: Base-Base interactions energy: -674.581 where: short stacking energy: -302.147 Base-Backbone interact. energy: 0.345 local terms energy: -330.586953 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1008.517725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.517725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.917725 (E_RNA) where: Base-Base interactions energy: -607.488 where: short stacking energy: -255.127 Base-Backbone interact. energy: 1.784 local terms energy: -318.214351 where: bonds (distance) C4'-P energy: -75.557 bonds (distance) P-C4' energy: -73.974 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -981.853325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.853325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.853325 (E_RNA) where: Base-Base interactions energy: -631.806 where: short stacking energy: -268.738 Base-Backbone interact. energy: -1.649 local terms energy: -321.398845 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -915.501390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.501390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.901390 (E_RNA) where: Base-Base interactions energy: -510.137 where: short stacking energy: -229.726 Base-Backbone interact. energy: -0.241 local terms energy: -275.523361 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -843.963682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.963682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.763682 (E_RNA) where: Base-Base interactions energy: -528.517 where: short stacking energy: -209.461 Base-Backbone interact. energy: -5.268 local terms energy: -266.979336 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -746.610966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.610966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.610966 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -203.529 Base-Backbone interact. energy: -0.820 local terms energy: -256.542951 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: -81.000 (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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -683.960707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.960707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560707 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -150.378 Base-Backbone interact. energy: -2.245 local terms energy: -230.199427 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -683.323317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.323317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123317 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.663 local terms energy: -202.753903 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1232.272769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.672769 (E_RNA) where: Base-Base interactions energy: -748.120 where: short stacking energy: -321.217 Base-Backbone interact. energy: -0.315 local terms energy: -354.237604 where: bonds (distance) C4'-P energy: -72.006 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -85.862 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1179.865133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.865133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.865133 (E_RNA) where: Base-Base interactions energy: -727.067 where: short stacking energy: -312.988 Base-Backbone interact. energy: 0.440 local terms energy: -336.238818 where: bonds (distance) C4'-P energy: -68.165 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1131.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.511666 (E_RNA) where: Base-Base interactions energy: -673.012 where: short stacking energy: -286.987 Base-Backbone interact. energy: -0.322 local terms energy: -323.178173 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -74.383 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -74.169 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1025.257865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.257865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.257865 (E_RNA) where: Base-Base interactions energy: -617.633 where: short stacking energy: -261.852 Base-Backbone interact. energy: 0.334 local terms energy: -326.958747 where: bonds (distance) C4'-P energy: -73.073 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: -81.000 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -951.327421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.327421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.527421 (E_RNA) where: Base-Base interactions energy: -632.474 where: short stacking energy: -262.122 Base-Backbone interact. energy: -1.281 local terms energy: -288.773202 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: -28.800 (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: 26 Temperature: 1.150000 Total energy: -930.125161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.525161 (E_RNA) where: Base-Base interactions energy: -531.125 where: short stacking energy: -232.979 Base-Backbone interact. energy: -1.145 local terms energy: -268.255602 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -77.734 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -872.950836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.950836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.950836 (E_RNA) where: Base-Base interactions energy: -537.765 where: short stacking energy: -223.019 Base-Backbone interact. energy: -2.280 local terms energy: -296.905473 where: bonds (distance) C4'-P energy: -68.696 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -749.901289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.901289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.501289 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -199.329 Base-Backbone interact. energy: 0.500 local terms energy: -258.792462 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -715.653857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.653857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.453857 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.949 local terms energy: -236.018791 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: -88.200 (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: 26 Temperature: 1.350000 Total energy: -784.226628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.226628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.026628 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -169.250 Base-Backbone interact. energy: -1.253 local terms energy: -222.714000 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1260.567652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.567652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.167652 (E_RNA) where: Base-Base interactions energy: -763.565 where: short stacking energy: -330.686 Base-Backbone interact. energy: -1.705 local terms energy: -363.898092 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -67.501 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -92.369 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1190.013492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.013492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.213492 (E_RNA) where: Base-Base interactions energy: -730.270 where: short stacking energy: -313.604 Base-Backbone interact. energy: -0.833 local terms energy: -331.111107 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -79.139 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1116.186428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.186428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.586428 (E_RNA) where: Base-Base interactions energy: -649.648 where: short stacking energy: -300.972 Base-Backbone interact. energy: -0.482 local terms energy: -336.456342 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -79.692 flat angles C4'-P-C4' energy: -77.522 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1070.346242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.346242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.746242 (E_RNA) where: Base-Base interactions energy: -665.543 where: short stacking energy: -289.483 Base-Backbone interact. energy: -3.164 local terms energy: -317.039726 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -74.883 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -998.506632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.506632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.706632 (E_RNA) where: Base-Base interactions energy: -664.719 where: short stacking energy: -276.843 Base-Backbone interact. energy: 3.391 local terms energy: -308.378262 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -68.614 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -28.800 (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: 27 Temperature: 1.150000 Total energy: -915.958288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.958288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.358288 (E_RNA) where: Base-Base interactions energy: -512.351 where: short stacking energy: -218.952 Base-Backbone interact. energy: -1.695 local terms energy: -272.312291 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -819.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.871796 (E_RNA) where: Base-Base interactions energy: -507.388 where: short stacking energy: -209.354 Base-Backbone interact. energy: 0.718 local terms energy: -269.201759 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -752.038681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.038681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.238681 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -210.701 Base-Backbone interact. energy: -1.816 local terms energy: -261.269563 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -700.100468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.100468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500468 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -174.448 Base-Backbone interact. energy: 1.090 local terms energy: -244.644673 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -824.379068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.379068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.579068 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -176.932 Base-Backbone interact. energy: 0.674 local terms energy: -246.168816 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -74.816 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1267.333313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.333313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.533313 (E_RNA) where: Base-Base interactions energy: -779.943 where: short stacking energy: -334.975 Base-Backbone interact. energy: 1.738 local terms energy: -361.327701 where: bonds (distance) C4'-P energy: -79.454 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1240.668826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.668826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.468826 (E_RNA) where: Base-Base interactions energy: -751.028 where: short stacking energy: -317.833 Base-Backbone interact. energy: 2.741 local terms energy: -368.180979 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -81.999 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1109.718331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.718331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.918331 (E_RNA) where: Base-Base interactions energy: -635.358 where: short stacking energy: -285.580 Base-Backbone interact. energy: -0.813 local terms energy: -345.747648 where: bonds (distance) C4'-P energy: -76.432 bonds (distance) P-C4' energy: -72.851 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1068.318579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.318579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.718579 (E_RNA) where: Base-Base interactions energy: -663.193 where: short stacking energy: -289.023 Base-Backbone interact. energy: 1.643 local terms energy: -322.169237 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -68.858 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -993.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.488938 (E_RNA) where: Base-Base interactions energy: -549.358 where: short stacking energy: -252.875 Base-Backbone interact. energy: -1.547 local terms energy: -309.584520 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -72.646 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -945.381256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.381256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.981256 (E_RNA) where: Base-Base interactions energy: -623.896 where: short stacking energy: -258.934 Base-Backbone interact. energy: -1.793 local terms energy: -287.291881 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: -32.400 (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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -790.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.204841 (E_RNA) where: Base-Base interactions energy: -469.162 where: short stacking energy: -207.318 Base-Backbone interact. energy: -1.980 local terms energy: -276.062967 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -754.982365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.982365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.182365 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -204.538 Base-Backbone interact. energy: 0.355 local terms energy: -266.916052 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -868.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.900621 (E_RNA) where: Base-Base interactions energy: -495.899 where: short stacking energy: -212.356 Base-Backbone interact. energy: 2.060 local terms energy: -245.061578 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -711.718686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.718686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.318686 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -172.380 Base-Backbone interact. energy: -1.376 local terms energy: -242.905847 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1258.738794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.738794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.338794 (E_RNA) where: Base-Base interactions energy: -780.577 where: short stacking energy: -343.883 Base-Backbone interact. energy: 3.641 local terms energy: -350.402424 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -77.863 flat angles C4'-P-C4' energy: -74.604 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -90.031 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1191.926994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.926994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.726994 (E_RNA) where: Base-Base interactions energy: -728.127 where: short stacking energy: -304.728 Base-Backbone interact. energy: -0.395 local terms energy: -339.205406 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1113.088567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.088567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.088567 (E_RNA) where: Base-Base interactions energy: -656.281 where: short stacking energy: -288.997 Base-Backbone interact. energy: 2.116 local terms energy: -332.923609 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -75.549 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1063.591753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.591753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.791753 (E_RNA) where: Base-Base interactions energy: -656.528 where: short stacking energy: -278.116 Base-Backbone interact. energy: 1.866 local terms energy: -326.129428 where: bonds (distance) C4'-P energy: -73.081 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: -82.800 (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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1000.315047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.315047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.315047 (E_RNA) where: Base-Base interactions energy: -550.660 where: short stacking energy: -261.299 Base-Backbone interact. energy: 2.841 local terms energy: -317.496217 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -972.712751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.712751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.112751 (E_RNA) where: Base-Base interactions energy: -609.432 where: short stacking energy: -264.115 Base-Backbone interact. energy: -1.648 local terms energy: -331.031757 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -870.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.841309 (E_RNA) where: Base-Base interactions energy: -547.016 where: short stacking energy: -246.810 Base-Backbone interact. energy: -1.900 local terms energy: -272.925345 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -895.666242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.666242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.266242 (E_RNA) where: Base-Base interactions energy: -496.115 where: short stacking energy: -218.859 Base-Backbone interact. energy: -1.035 local terms energy: -267.115856 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -72.116 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -705.669514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.669514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.869514 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.945 local terms energy: -250.618851 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -69.342 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -694.422815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.422815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622815 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -162.694 Base-Backbone interact. energy: 0.158 local terms energy: -224.324923 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -77.026 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1261.068399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.068399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.668399 (E_RNA) where: Base-Base interactions energy: -776.572 where: short stacking energy: -332.655 Base-Backbone interact. energy: -0.005 local terms energy: -362.091600 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -78.423 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1201.678641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.678641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.278641 (E_RNA) where: Base-Base interactions energy: -725.310 where: short stacking energy: -316.874 Base-Backbone interact. energy: -1.102 local terms energy: -352.866441 where: bonds (distance) C4'-P energy: -79.586 bonds (distance) P-C4' energy: -71.831 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1136.911206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.911206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.511206 (E_RNA) where: Base-Base interactions energy: -690.657 where: short stacking energy: -297.367 Base-Backbone interact. energy: 3.878 local terms energy: -318.732081 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -73.918 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1066.928703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.928703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.328703 (E_RNA) where: Base-Base interactions energy: -647.817 where: short stacking energy: -282.538 Base-Backbone interact. energy: -2.011 local terms energy: -332.500823 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1007.689714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.689714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.689714 (E_RNA) where: Base-Base interactions energy: -651.866 where: short stacking energy: -274.459 Base-Backbone interact. energy: -0.794 local terms energy: -328.028795 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -948.979048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.979048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.179048 (E_RNA) where: Base-Base interactions energy: -509.013 where: short stacking energy: -233.813 Base-Backbone interact. energy: -2.111 local terms energy: -301.055562 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -889.206341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.206341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.806341 (E_RNA) where: Base-Base interactions energy: -552.376 where: short stacking energy: -244.643 Base-Backbone interact. energy: -0.068 local terms energy: -286.362115 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: -50.400 (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: 30 Temperature: 1.250000 Total energy: -886.102878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.102878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.902878 (E_RNA) where: Base-Base interactions energy: -484.352 where: short stacking energy: -229.814 Base-Backbone interact. energy: -0.383 local terms energy: -268.167467 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -699.002732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.002732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.602732 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -180.480 Base-Backbone interact. energy: 2.472 local terms energy: -233.032845 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -712.949236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.549236 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -161.867 Base-Backbone interact. energy: -1.035 local terms energy: -234.558638 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1296.849058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.849058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.649058 (E_RNA) where: Base-Base interactions energy: -805.001 where: short stacking energy: -362.875 Base-Backbone interact. energy: -0.736 local terms energy: -366.911893 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -87.240 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1194.144220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.144220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.544220 (E_RNA) where: Base-Base interactions energy: -714.582 where: short stacking energy: -309.119 Base-Backbone interact. energy: 3.448 local terms energy: -353.410133 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1172.125499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.125499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.525499 (E_RNA) where: Base-Base interactions energy: -708.856 where: short stacking energy: -324.929 Base-Backbone interact. energy: -1.533 local terms energy: -332.137205 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -76.596 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1060.310046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.310046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.710046 (E_RNA) where: Base-Base interactions energy: -639.886 where: short stacking energy: -287.009 Base-Backbone interact. energy: 3.895 local terms energy: -339.719135 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -987.788913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.788913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.788913 (E_RNA) where: Base-Base interactions energy: -650.868 where: short stacking energy: -276.816 Base-Backbone interact. energy: -0.672 local terms energy: -309.248980 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -956.131735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.131735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.731735 (E_RNA) where: Base-Base interactions energy: -610.112 where: short stacking energy: -262.321 Base-Backbone interact. energy: -1.998 local terms energy: -293.621433 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -931.838707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.438707 (E_RNA) where: Base-Base interactions energy: -508.569 where: short stacking energy: -252.599 Base-Backbone interact. energy: -1.956 local terms energy: -289.913173 where: bonds (distance) C4'-P energy: -68.319 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: -131.400 (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: 31 Temperature: 1.250000 Total energy: -876.096871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.096871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.096871 (E_RNA) where: Base-Base interactions energy: -458.475 where: short stacking energy: -214.834 Base-Backbone interact. energy: -1.417 local terms energy: -281.204442 where: bonds (distance) C4'-P energy: -71.104 bonds (distance) P-C4' energy: -65.070 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -700.988209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.988209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.988209 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -184.250 Base-Backbone interact. energy: -0.609 local terms energy: -226.389914 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -733.939841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.939841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.139841 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -162.530 Base-Backbone interact. energy: -1.406 local terms energy: -253.138146 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1266.690181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.690181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.490181 (E_RNA) where: Base-Base interactions energy: -778.884 where: short stacking energy: -338.115 Base-Backbone interact. energy: -1.184 local terms energy: -362.421696 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -70.473 flat angles C4'-P-C4' energy: -78.841 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1202.469123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.469123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.069123 (E_RNA) where: Base-Base interactions energy: -727.966 where: short stacking energy: -320.662 Base-Backbone interact. energy: -1.318 local terms energy: -341.784966 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -74.749 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -91.311 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1208.123914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.123914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.723914 (E_RNA) where: Base-Base interactions energy: -724.000 where: short stacking energy: -321.784 Base-Backbone interact. energy: 2.323 local terms energy: -355.046845 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1072.129520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.129520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.729520 (E_RNA) where: Base-Base interactions energy: -675.643 where: short stacking energy: -300.315 Base-Backbone interact. energy: 2.885 local terms energy: -312.972212 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -71.106 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -947.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.233703 (E_RNA) where: Base-Base interactions energy: -609.181 where: short stacking energy: -260.998 Base-Backbone interact. energy: 2.636 local terms energy: -292.688618 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -955.787919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.787919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.987919 (E_RNA) where: Base-Base interactions energy: -642.056 where: short stacking energy: -264.343 Base-Backbone interact. energy: 1.495 local terms energy: -286.426265 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: -28.800 (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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -911.010136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.010136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.410136 (E_RNA) where: Base-Base interactions energy: -499.527 where: short stacking energy: -225.438 Base-Backbone interact. energy: -0.581 local terms energy: -281.301491 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -886.873274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.873274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.873274 (E_RNA) where: Base-Base interactions energy: -479.653 where: short stacking energy: -220.788 Base-Backbone interact. energy: -1.035 local terms energy: -271.185181 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -727.379003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.379003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.379003 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -190.796 Base-Backbone interact. energy: -1.290 local terms energy: -246.977731 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: -81.000 (S_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: 32 Temperature: 1.350000 Total energy: -682.978626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.978626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778626 (E_RNA) where: Base-Base interactions energy: -354.894 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.645 local terms energy: -248.240243 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: -79.200 (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: 33 Temperature: 0.900000 Total energy: -1232.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.343784 (E_RNA) where: Base-Base interactions energy: -745.543 where: short stacking energy: -334.561 Base-Backbone interact. energy: 3.206 local terms energy: -366.007223 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -87.206 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1159.247359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.647359 (E_RNA) where: Base-Base interactions energy: -693.830 where: short stacking energy: -293.423 Base-Backbone interact. energy: -1.659 local terms energy: -334.158001 where: bonds (distance) C4'-P energy: -65.199 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1154.509171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.509171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.909171 (E_RNA) where: Base-Base interactions energy: -694.065 where: short stacking energy: -301.969 Base-Backbone interact. energy: 1.665 local terms energy: -332.509236 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1077.609998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.609998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.809998 (E_RNA) where: Base-Base interactions energy: -681.573 where: short stacking energy: -304.330 Base-Backbone interact. energy: -1.195 local terms energy: -312.042377 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -990.547849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.547849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.147849 (E_RNA) where: Base-Base interactions energy: -619.355 where: short stacking energy: -262.017 Base-Backbone interact. energy: 0.854 local terms energy: -321.647417 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -51.604 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: -50.400 (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: 33 Temperature: 1.150000 Total energy: -950.066565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.066565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.266565 (E_RNA) where: Base-Base interactions energy: -515.724 where: short stacking energy: -234.944 Base-Backbone interact. energy: -1.367 local terms energy: -296.174947 where: bonds (distance) C4'-P energy: -66.912 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -938.826725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.826725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.026725 (E_RNA) where: Base-Base interactions energy: -607.577 where: short stacking energy: -252.791 Base-Backbone interact. energy: -2.909 local terms energy: -299.540982 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: -28.800 (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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -891.916711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.916711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.916711 (E_RNA) where: Base-Base interactions energy: -479.378 where: short stacking energy: -220.751 Base-Backbone interact. energy: -1.619 local terms energy: -275.919580 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -757.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.599400 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -200.299 Base-Backbone interact. energy: -1.051 local terms energy: -241.180251 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -675.336615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.336615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336615 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.898 local terms energy: -237.291656 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -67.313 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: -81.000 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1272.210960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.210960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.210960 (E_RNA) where: Base-Base interactions energy: -807.449 where: short stacking energy: -315.588 Base-Backbone interact. energy: -1.887 local terms energy: -336.875246 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -80.861 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1181.505171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.505171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.705171 (E_RNA) where: Base-Base interactions energy: -701.170 where: short stacking energy: -309.318 Base-Backbone interact. energy: -4.162 local terms energy: -348.373804 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1181.232602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.232602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.632602 (E_RNA) where: Base-Base interactions energy: -710.714 where: short stacking energy: -312.848 Base-Backbone interact. energy: 4.025 local terms energy: -344.943891 where: bonds (distance) C4'-P energy: -75.842 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1095.300761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.300761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.700761 (E_RNA) where: Base-Base interactions energy: -682.320 where: short stacking energy: -310.934 Base-Backbone interact. energy: -3.851 local terms energy: -324.529856 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -938.304585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.304585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.904585 (E_RNA) where: Base-Base interactions energy: -584.269 where: short stacking energy: -264.202 Base-Backbone interact. energy: -1.329 local terms energy: -302.306373 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: -50.400 (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: 34 Temperature: 1.150000 Total energy: -946.758134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.758134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.958134 (E_RNA) where: Base-Base interactions energy: -511.600 where: short stacking energy: -245.181 Base-Backbone interact. energy: 0.191 local terms energy: -298.549006 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -899.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.241382 (E_RNA) where: Base-Base interactions energy: -585.425 where: short stacking energy: -268.061 Base-Backbone interact. energy: -1.687 local terms energy: -289.129581 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: -23.400 (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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -898.954812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.954812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.754812 (E_RNA) where: Base-Base interactions energy: -480.556 where: short stacking energy: -217.359 Base-Backbone interact. energy: 0.055 local terms energy: -285.253397 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -764.622551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.622551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.622551 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -189.634 Base-Backbone interact. energy: 1.724 local terms energy: -243.291442 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -663.406578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.406578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606578 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -149.555 Base-Backbone interact. energy: -1.041 local terms energy: -236.205194 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1316.274566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.274566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.474566 (E_RNA) where: Base-Base interactions energy: -813.618 where: short stacking energy: -328.312 Base-Backbone interact. energy: -2.052 local terms energy: -372.805025 where: bonds (distance) C4'-P energy: -79.909 bonds (distance) P-C4' energy: -76.357 flat angles C4'-P-C4' energy: -78.580 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -86.769 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1199.820205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.820205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.220205 (E_RNA) where: Base-Base interactions energy: -704.313 where: short stacking energy: -302.475 Base-Backbone interact. energy: -2.589 local terms energy: -363.317764 where: bonds (distance) C4'-P energy: -78.216 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -85.317 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1181.772293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.772293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.372293 (E_RNA) where: Base-Base interactions energy: -710.172 where: short stacking energy: -305.806 Base-Backbone interact. energy: -1.380 local terms energy: -338.819538 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1067.054512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.054512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.654512 (E_RNA) where: Base-Base interactions energy: -684.889 where: short stacking energy: -290.538 Base-Backbone interact. energy: -4.303 local terms energy: -291.462868 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -961.264483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.264483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.664483 (E_RNA) where: Base-Base interactions energy: -623.090 where: short stacking energy: -270.421 Base-Backbone interact. energy: -1.987 local terms energy: -287.587322 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: -48.600 (S_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: 35 Temperature: 1.150000 Total energy: -985.446569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.446569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.446569 (E_RNA) where: Base-Base interactions energy: -553.714 where: short stacking energy: -243.154 Base-Backbone interact. energy: -1.420 local terms energy: -295.312093 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -921.582029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.582029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.782029 (E_RNA) where: Base-Base interactions energy: -604.574 where: short stacking energy: -252.106 Base-Backbone interact. energy: 1.279 local terms energy: -289.486665 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: -28.800 (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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -897.522681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.522681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.322681 (E_RNA) where: Base-Base interactions energy: -491.692 where: short stacking energy: -218.986 Base-Backbone interact. energy: -0.436 local terms energy: -272.194976 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -792.625229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.625229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.225229 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -183.810 Base-Backbone interact. energy: 1.309 local terms energy: -261.788647 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -68.551 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -677.807516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.807516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207516 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.314 local terms energy: -233.024733 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1326.988251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.988251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.588251 (E_RNA) where: Base-Base interactions energy: -837.778 where: short stacking energy: -365.939 Base-Backbone interact. energy: 1.090 local terms energy: -367.900150 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -72.444 flat angles C4'-P-C4' energy: -87.967 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1198.908766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.908766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.508766 (E_RNA) where: Base-Base interactions energy: -701.680 where: short stacking energy: -332.815 Base-Backbone interact. energy: -1.858 local terms energy: -363.971044 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -76.925 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -89.363 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1192.330476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.330476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.730476 (E_RNA) where: Base-Base interactions energy: -715.472 where: short stacking energy: -329.038 Base-Backbone interact. energy: 1.387 local terms energy: -348.644964 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -91.886 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1067.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.832506 (E_RNA) where: Base-Base interactions energy: -646.507 where: short stacking energy: -295.293 Base-Backbone interact. energy: -2.108 local terms energy: -332.217550 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -983.858561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.858561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.858561 (E_RNA) where: Base-Base interactions energy: -543.509 where: short stacking energy: -253.268 Base-Backbone interact. energy: -0.744 local terms energy: -304.605520 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -880.030372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.030372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.630372 (E_RNA) where: Base-Base interactions energy: -538.744 where: short stacking energy: -232.955 Base-Backbone interact. energy: -0.948 local terms energy: -289.938200 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -906.219562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.219562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.219562 (E_RNA) where: Base-Base interactions energy: -495.571 where: short stacking energy: -234.903 Base-Backbone interact. energy: -2.731 local terms energy: -272.917739 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -847.067688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.067688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.067688 (E_RNA) where: Base-Base interactions energy: -552.034 where: short stacking energy: -224.590 Base-Backbone interact. energy: -1.863 local terms energy: -266.170410 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: -27.000 (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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -791.474416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.474416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.474416 (E_RNA) where: Base-Base interactions energy: -448.874 where: short stacking energy: -207.381 Base-Backbone interact. energy: -0.557 local terms energy: -243.044112 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: -99.000 (S_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: 36 Temperature: 1.350000 Total energy: -698.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017570 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -196.176 Base-Backbone interact. energy: -0.037 local terms energy: -232.043695 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1330.301976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.301976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.301976 (E_RNA) where: Base-Base interactions energy: -840.949 where: short stacking energy: -349.336 Base-Backbone interact. energy: -3.500 local terms energy: -359.852777 where: bonds (distance) C4'-P energy: -70.598 bonds (distance) P-C4' energy: -73.547 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -86.824 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1201.773666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.773666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.573666 (E_RNA) where: Base-Base interactions energy: -699.855 where: short stacking energy: -330.257 Base-Backbone interact. energy: -3.784 local terms energy: -364.934919 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1158.249104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.249104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.649104 (E_RNA) where: Base-Base interactions energy: -676.925 where: short stacking energy: -311.101 Base-Backbone interact. energy: -1.639 local terms energy: -350.084892 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -76.468 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -82.683 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1086.987364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.987364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.587364 (E_RNA) where: Base-Base interactions energy: -667.166 where: short stacking energy: -301.228 Base-Backbone interact. energy: 1.126 local terms energy: -334.547577 where: bonds (distance) C4'-P energy: -68.829 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1011.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.811788 (E_RNA) where: Base-Base interactions energy: -571.022 where: short stacking energy: -277.705 Base-Backbone interact. energy: -0.268 local terms energy: -305.522546 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -946.148779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.148779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.948779 (E_RNA) where: Base-Base interactions energy: -542.559 where: short stacking energy: -241.658 Base-Backbone interact. energy: 3.291 local terms energy: -273.681087 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -897.438070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.438070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.038070 (E_RNA) where: Base-Base interactions energy: -571.357 where: short stacking energy: -251.269 Base-Backbone interact. energy: 1.178 local terms energy: -276.859851 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -830.566101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.566101 (E_RNA) where: Base-Base interactions energy: -451.900 where: short stacking energy: -198.054 Base-Backbone interact. energy: 0.062 local terms energy: -279.728100 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -777.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.719957 (E_RNA) where: Base-Base interactions energy: -489.901 where: short stacking energy: -186.140 Base-Backbone interact. energy: 1.728 local terms energy: -258.546947 where: bonds (distance) C4'-P energy: -68.856 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -693.895266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.895266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295266 (E_RNA) where: Base-Base interactions energy: -372.067 where: short stacking energy: -173.709 Base-Backbone interact. energy: 6.026 local terms energy: -243.254586 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1324.909227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.909227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.909227 (E_RNA) where: Base-Base interactions energy: -845.962 where: short stacking energy: -325.681 Base-Backbone interact. energy: 3.226 local terms energy: -356.173515 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -74.355 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1270.736902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.736902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.336902 (E_RNA) where: Base-Base interactions energy: -776.050 where: short stacking energy: -346.329 Base-Backbone interact. energy: -2.037 local terms energy: -361.249165 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -66.196 flat angles C4'-P-C4' energy: -73.051 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -95.810 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1137.024414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.024414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.424414 (E_RNA) where: Base-Base interactions energy: -672.170 where: short stacking energy: -302.426 Base-Backbone interact. energy: -5.972 local terms energy: -329.282888 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1075.897604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.897604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.497604 (E_RNA) where: Base-Base interactions energy: -680.317 where: short stacking energy: -300.818 Base-Backbone interact. energy: -3.384 local terms energy: -305.796583 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -996.084518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.084518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.284518 (E_RNA) where: Base-Base interactions energy: -562.384 where: short stacking energy: -255.125 Base-Backbone interact. energy: -0.909 local terms energy: -295.991980 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -974.089301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.089301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.089301 (E_RNA) where: Base-Base interactions energy: -537.631 where: short stacking energy: -234.274 Base-Backbone interact. energy: -1.129 local terms energy: -300.328734 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -851.491263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.491263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.091263 (E_RNA) where: Base-Base interactions energy: -538.142 where: short stacking energy: -237.598 Base-Backbone interact. energy: 4.486 local terms energy: -267.434893 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -833.607420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.607420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.807420 (E_RNA) where: Base-Base interactions energy: -465.753 where: short stacking energy: -217.614 Base-Backbone interact. energy: 2.087 local terms energy: -269.141132 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -701.145064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.145064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.545064 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -179.397 Base-Backbone interact. energy: -1.413 local terms energy: -234.180009 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -722.178965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.178965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.378965 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -181.908 Base-Backbone interact. energy: -3.276 local terms energy: -263.158819 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1309.240564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.240564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.240564 (E_RNA) where: Base-Base interactions energy: -816.644 where: short stacking energy: -333.885 Base-Backbone interact. energy: -1.887 local terms energy: -364.709585 where: bonds (distance) C4'-P energy: -70.393 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -79.355 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1235.189719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.189719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.589719 (E_RNA) where: Base-Base interactions energy: -747.559 where: short stacking energy: -323.244 Base-Backbone interact. energy: 0.228 local terms energy: -358.258415 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -87.189 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1108.199486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.199486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.999486 (E_RNA) where: Base-Base interactions energy: -640.858 where: short stacking energy: -292.694 Base-Backbone interact. energy: -1.915 local terms energy: -341.226927 where: bonds (distance) C4'-P energy: -79.425 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1053.551793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.551793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.151793 (E_RNA) where: Base-Base interactions energy: -654.999 where: short stacking energy: -295.370 Base-Backbone interact. energy: -1.274 local terms energy: -310.879556 where: bonds (distance) C4'-P energy: -73.233 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -988.822339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.822339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.622339 (E_RNA) where: Base-Base interactions energy: -546.578 where: short stacking energy: -267.399 Base-Backbone interact. energy: 0.459 local terms energy: -309.504087 where: bonds (distance) C4'-P energy: -72.488 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -968.683685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.683685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.883685 (E_RNA) where: Base-Base interactions energy: -537.685 where: short stacking energy: -227.389 Base-Backbone interact. energy: -1.398 local terms energy: -292.800673 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -73.965 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -856.368674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.368674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.968674 (E_RNA) where: Base-Base interactions energy: -528.791 where: short stacking energy: -228.384 Base-Backbone interact. energy: -0.548 local terms energy: -276.629995 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -844.858773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.858773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.658773 (E_RNA) where: Base-Base interactions energy: -476.362 where: short stacking energy: -230.968 Base-Backbone interact. energy: 1.095 local terms energy: -272.391051 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -692.784326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384326 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -176.070 Base-Backbone interact. energy: 1.409 local terms energy: -233.646828 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -600.923751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723751 (E_RNA) where: Base-Base interactions energy: -337.337 where: short stacking energy: -159.005 Base-Backbone interact. energy: 3.173 local terms energy: -232.559458 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: -34.200 (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: 40 Temperature: 0.900000 Total energy: -1279.860917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.860917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.460917 (E_RNA) where: Base-Base interactions energy: -786.624 where: short stacking energy: -321.019 Base-Backbone interact. energy: -0.435 local terms energy: -370.402436 where: bonds (distance) C4'-P energy: -73.192 bonds (distance) P-C4' energy: -72.560 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1250.953381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.953381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.353381 (E_RNA) where: Base-Base interactions energy: -757.151 where: short stacking energy: -330.625 Base-Backbone interact. energy: -0.296 local terms energy: -363.906235 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -84.808 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1086.976437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.976437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.776437 (E_RNA) where: Base-Base interactions energy: -629.083 where: short stacking energy: -295.521 Base-Backbone interact. energy: -2.955 local terms energy: -330.738297 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1053.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.711629 (E_RNA) where: Base-Base interactions energy: -647.898 where: short stacking energy: -298.827 Base-Backbone interact. energy: 3.608 local terms energy: -324.421472 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -988.037569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.037569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.837569 (E_RNA) where: Base-Base interactions energy: -512.306 where: short stacking energy: -248.091 Base-Backbone interact. energy: 0.062 local terms energy: -342.593195 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -82.853 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -973.227444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.227444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.227444 (E_RNA) where: Base-Base interactions energy: -543.801 where: short stacking energy: -257.154 Base-Backbone interact. energy: -0.606 local terms energy: -293.819799 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -875.737384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.737384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.737384 (E_RNA) where: Base-Base interactions energy: -504.552 where: short stacking energy: -237.598 Base-Backbone interact. energy: -1.396 local terms energy: -270.789202 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -803.570239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.570239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.170239 (E_RNA) where: Base-Base interactions energy: -512.574 where: short stacking energy: -230.447 Base-Backbone interact. energy: 1.443 local terms energy: -242.038723 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -630.534401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.534401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134401 (E_RNA) where: Base-Base interactions energy: -344.430 where: short stacking energy: -149.689 Base-Backbone interact. energy: 0.735 local terms energy: -254.439154 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -698.648921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.648921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248921 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -161.677 Base-Backbone interact. energy: -2.432 local terms energy: -250.507817 where: bonds (distance) C4'-P energy: -68.676 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1280.228756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.228756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.028756 (E_RNA) where: Base-Base interactions energy: -791.742 where: short stacking energy: -324.058 Base-Backbone interact. energy: 0.728 local terms energy: -365.014863 where: bonds (distance) C4'-P energy: -69.008 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -60.155 tors. eta vs tors. theta energy: -85.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1219.361845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.361845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.161845 (E_RNA) where: Base-Base interactions energy: -723.919 where: short stacking energy: -332.250 Base-Backbone interact. energy: -4.606 local terms energy: -357.636283 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -91.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1102.374681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.374681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.774681 (E_RNA) where: Base-Base interactions energy: -650.724 where: short stacking energy: -307.843 Base-Backbone interact. energy: -1.204 local terms energy: -329.846691 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1036.893279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.893279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.493279 (E_RNA) where: Base-Base interactions energy: -661.462 where: short stacking energy: -286.815 Base-Backbone interact. energy: -2.417 local terms energy: -286.614117 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -960.308910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.308910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.108910 (E_RNA) where: Base-Base interactions energy: -521.743 where: short stacking energy: -253.243 Base-Backbone interact. energy: -1.621 local terms energy: -303.744330 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -958.156816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.156816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.156816 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -234.827 Base-Backbone interact. energy: -2.035 local terms energy: -298.197135 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -72.439 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -893.351855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.351855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.151855 (E_RNA) where: Base-Base interactions energy: -519.377 where: short stacking energy: -211.399 Base-Backbone interact. energy: -0.148 local terms energy: -276.626086 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -779.393871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.393871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.593871 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -225.080 Base-Backbone interact. energy: 0.171 local terms energy: -254.129699 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -644.250908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.250908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.450908 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -170.604 Base-Backbone interact. energy: -2.568 local terms energy: -235.509331 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -702.449799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.449799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049799 (E_RNA) where: Base-Base interactions energy: -365.970 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.565 local terms energy: -249.514682 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1273.085689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.085689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.085689 (E_RNA) where: Base-Base interactions energy: -793.530 where: short stacking energy: -336.066 Base-Backbone interact. energy: 0.756 local terms energy: -354.311584 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -83.885 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1196.827941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.827941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.027941 (E_RNA) where: Base-Base interactions energy: -718.800 where: short stacking energy: -308.452 Base-Backbone interact. energy: -3.582 local terms energy: -346.646052 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -74.971 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1078.336981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.336981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.736981 (E_RNA) where: Base-Base interactions energy: -625.346 where: short stacking energy: -293.489 Base-Backbone interact. energy: -2.754 local terms energy: -329.637594 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1071.130161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.130161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.730161 (E_RNA) where: Base-Base interactions energy: -672.247 where: short stacking energy: -280.903 Base-Backbone interact. energy: -0.195 local terms energy: -312.288668 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -993.547573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.547573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.747573 (E_RNA) where: Base-Base interactions energy: -564.838 where: short stacking energy: -275.139 Base-Backbone interact. energy: -0.316 local terms energy: -291.594538 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: -136.800 (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: 42 Temperature: 1.150000 Total energy: -981.916276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.916276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.916276 (E_RNA) where: Base-Base interactions energy: -530.514 where: short stacking energy: -255.803 Base-Backbone interact. energy: -1.123 local terms energy: -315.279539 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -910.058506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.058506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.658506 (E_RNA) where: Base-Base interactions energy: -522.995 where: short stacking energy: -219.856 Base-Backbone interact. energy: -1.956 local terms energy: -280.706889 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -773.058026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.058026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.458026 (E_RNA) where: Base-Base interactions energy: -460.797 where: short stacking energy: -194.996 Base-Backbone interact. energy: 0.429 local terms energy: -264.089859 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -705.853538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.853538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.253538 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -184.734 Base-Backbone interact. energy: -1.955 local terms energy: -240.255498 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -587.573474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173474 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -150.037 Base-Backbone interact. energy: 1.776 local terms energy: -219.682831 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1282.521167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.521167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.921167 (E_RNA) where: Base-Base interactions energy: -789.575 where: short stacking energy: -335.707 Base-Backbone interact. energy: -2.958 local terms energy: -369.388261 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -90.198 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1168.825699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.825699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.225699 (E_RNA) where: Base-Base interactions energy: -706.176 where: short stacking energy: -282.325 Base-Backbone interact. energy: -1.430 local terms energy: -331.619550 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1130.071194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.071194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.671194 (E_RNA) where: Base-Base interactions energy: -662.931 where: short stacking energy: -306.998 Base-Backbone interact. energy: -1.647 local terms energy: -343.093339 where: bonds (distance) C4'-P energy: -75.175 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -77.181 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1039.862562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.862562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.862562 (E_RNA) where: Base-Base interactions energy: -576.035 where: short stacking energy: -275.134 Base-Backbone interact. energy: 0.021 local terms energy: -328.848435 where: bonds (distance) C4'-P energy: -64.777 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1026.888302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.888302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.488302 (E_RNA) where: Base-Base interactions energy: -632.713 where: short stacking energy: -270.883 Base-Backbone interact. energy: 3.958 local terms energy: -311.734174 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -966.615353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.615353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.215353 (E_RNA) where: Base-Base interactions energy: -554.960 where: short stacking energy: -264.076 Base-Backbone interact. energy: -0.127 local terms energy: -289.127465 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -902.766209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.766209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.766209 (E_RNA) where: Base-Base interactions energy: -478.629 where: short stacking energy: -225.878 Base-Backbone interact. energy: -0.624 local terms energy: -288.512982 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -793.066534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.066534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.666534 (E_RNA) where: Base-Base interactions energy: -484.950 where: short stacking energy: -202.451 Base-Backbone interact. energy: -0.394 local terms energy: -257.322567 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -722.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.275484 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -198.543 Base-Backbone interact. energy: 2.072 local terms energy: -263.824323 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -540.896809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.496809 (E_RNA) where: Base-Base interactions energy: -294.516 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.929 local terms energy: -213.052295 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1275.343988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.343988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.543988 (E_RNA) where: Base-Base interactions energy: -798.084 where: short stacking energy: -327.628 Base-Backbone interact. energy: 5.279 local terms energy: -354.739229 where: bonds (distance) C4'-P energy: -85.695 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -82.409 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1223.085337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.085337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.485337 (E_RNA) where: Base-Base interactions energy: -724.692 where: short stacking energy: -325.218 Base-Backbone interact. energy: -1.641 local terms energy: -367.152950 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -57.262 tors. eta vs tors. theta energy: -91.130 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1153.002735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.002735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.602735 (E_RNA) where: Base-Base interactions energy: -681.350 where: short stacking energy: -320.358 Base-Backbone interact. energy: 0.224 local terms energy: -349.476552 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -85.269 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1049.728037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.728037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.728037 (E_RNA) where: Base-Base interactions energy: -573.689 where: short stacking energy: -273.001 Base-Backbone interact. energy: -2.098 local terms energy: -338.941677 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1028.594145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.594145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.194145 (E_RNA) where: Base-Base interactions energy: -618.020 where: short stacking energy: -256.106 Base-Backbone interact. energy: -0.356 local terms energy: -323.818558 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -75.776 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -977.272209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.272209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.872209 (E_RNA) where: Base-Base interactions energy: -544.137 where: short stacking energy: -242.312 Base-Backbone interact. energy: -1.366 local terms energy: -309.369096 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -901.213446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.013446 (E_RNA) where: Base-Base interactions energy: -512.993 where: short stacking energy: -225.928 Base-Backbone interact. energy: -1.320 local terms energy: -253.700486 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -75.896 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -765.302366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.302366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.902366 (E_RNA) where: Base-Base interactions energy: -469.042 where: short stacking energy: -199.759 Base-Backbone interact. energy: 0.009 local terms energy: -245.869004 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -688.278047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.278047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878047 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -178.487 Base-Backbone interact. energy: -1.358 local terms energy: -232.186931 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -524.414369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.814369 (E_RNA) where: Base-Base interactions energy: -288.822 where: short stacking energy: -123.611 Base-Backbone interact. energy: -1.622 local terms energy: -203.370274 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -0.450 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1306.185608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.185608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.785608 (E_RNA) where: Base-Base interactions energy: -808.309 where: short stacking energy: -335.311 Base-Backbone interact. energy: 0.810 local terms energy: -367.287027 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1236.136062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.136062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.736062 (E_RNA) where: Base-Base interactions energy: -753.964 where: short stacking energy: -330.895 Base-Backbone interact. energy: 1.854 local terms energy: -352.626394 where: bonds (distance) C4'-P energy: -69.038 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -76.045 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1134.920049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.920049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.520049 (E_RNA) where: Base-Base interactions energy: -686.537 where: short stacking energy: -313.345 Base-Backbone interact. energy: -0.046 local terms energy: -325.937013 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1033.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.101520 (E_RNA) where: Base-Base interactions energy: -630.557 where: short stacking energy: -268.976 Base-Backbone interact. energy: -3.161 local terms energy: -320.382875 where: bonds (distance) C4'-P energy: -69.974 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: -79.200 (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: 45 Temperature: 1.100000 Total energy: -995.715610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.715610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.715610 (E_RNA) where: Base-Base interactions energy: -565.456 where: short stacking energy: -233.294 Base-Backbone interact. energy: 1.816 local terms energy: -297.076360 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -987.636074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.636074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.436074 (E_RNA) where: Base-Base interactions energy: -559.046 where: short stacking energy: -258.513 Base-Backbone interact. energy: -0.096 local terms energy: -295.293623 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -81.296 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -929.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.398492 (E_RNA) where: Base-Base interactions energy: -533.147 where: short stacking energy: -219.270 Base-Backbone interact. energy: 3.103 local terms energy: -286.354516 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -778.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.022752 (E_RNA) where: Base-Base interactions energy: -453.281 where: short stacking energy: -200.988 Base-Backbone interact. energy: -3.002 local terms energy: -271.739822 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -705.525646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.525646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.925646 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -181.412 Base-Backbone interact. energy: 1.718 local terms energy: -235.776735 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -577.457522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457522 (E_RNA) where: Base-Base interactions energy: -333.254 where: short stacking energy: -154.680 Base-Backbone interact. energy: 0.055 local terms energy: -208.258593 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1277.133344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.133344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.333344 (E_RNA) where: Base-Base interactions energy: -794.138 where: short stacking energy: -342.932 Base-Backbone interact. energy: -2.602 local terms energy: -352.593486 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1250.021578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.021578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.621578 (E_RNA) where: Base-Base interactions energy: -774.849 where: short stacking energy: -335.563 Base-Backbone interact. energy: -2.139 local terms energy: -341.634145 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -77.344 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1146.661657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.661657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.261657 (E_RNA) where: Base-Base interactions energy: -680.130 where: short stacking energy: -313.264 Base-Backbone interact. energy: -0.904 local terms energy: -343.227686 where: bonds (distance) C4'-P energy: -65.752 bonds (distance) P-C4' energy: -75.136 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1060.276415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.276415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.676415 (E_RNA) where: Base-Base interactions energy: -659.088 where: short stacking energy: -288.921 Base-Backbone interact. energy: -1.372 local terms energy: -315.216128 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1049.160487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.160487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.960487 (E_RNA) where: Base-Base interactions energy: -594.904 where: short stacking energy: -268.374 Base-Backbone interact. energy: -0.366 local terms energy: -320.690468 where: bonds (distance) C4'-P energy: -68.409 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -70.848 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -952.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.118832 (E_RNA) where: Base-Base interactions energy: -522.944 where: short stacking energy: -247.424 Base-Backbone interact. energy: 0.656 local terms energy: -293.831227 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -839.155160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.155160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.155160 (E_RNA) where: Base-Base interactions energy: -524.027 where: short stacking energy: -232.593 Base-Backbone interact. energy: 0.608 local terms energy: -270.736598 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -833.140890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.140890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.540890 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -200.343 Base-Backbone interact. energy: -2.314 local terms energy: -272.610578 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -703.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.223765 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.037 local terms energy: -242.240458 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -592.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592090 (E_RNA) where: Base-Base interactions energy: -346.601 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.290 local terms energy: -215.280706 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1295.069331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.069331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.669331 (E_RNA) where: Base-Base interactions energy: -803.822 where: short stacking energy: -341.866 Base-Backbone interact. energy: -0.646 local terms energy: -359.202108 where: bonds (distance) C4'-P energy: -72.618 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -88.819 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1241.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.051972 (E_RNA) where: Base-Base interactions energy: -747.575 where: short stacking energy: -332.903 Base-Backbone interact. energy: 2.069 local terms energy: -360.545949 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -77.146 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1150.027867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.027867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.427867 (E_RNA) where: Base-Base interactions energy: -685.645 where: short stacking energy: -317.878 Base-Backbone interact. energy: -1.881 local terms energy: -341.901982 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -69.050 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1099.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.949691 (E_RNA) where: Base-Base interactions energy: -674.666 where: short stacking energy: -309.064 Base-Backbone interact. energy: -0.934 local terms energy: -337.350076 where: bonds (distance) C4'-P energy: -65.467 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1022.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.430377 (E_RNA) where: Base-Base interactions energy: -573.604 where: short stacking energy: -241.886 Base-Backbone interact. energy: -1.104 local terms energy: -314.722490 where: bonds (distance) C4'-P energy: -67.983 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -78.171 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -941.040758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.040758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.240758 (E_RNA) where: Base-Base interactions energy: -508.461 where: short stacking energy: -224.591 Base-Backbone interact. energy: -3.134 local terms energy: -292.645837 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -798.690298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.690298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.290298 (E_RNA) where: Base-Base interactions energy: -463.605 where: short stacking energy: -209.309 Base-Backbone interact. energy: -4.523 local terms energy: -280.162261 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -877.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.343372 (E_RNA) where: Base-Base interactions energy: -469.941 where: short stacking energy: -219.554 Base-Backbone interact. energy: -0.518 local terms energy: -277.884077 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -730.879033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.879033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.079033 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -188.165 Base-Backbone interact. energy: -1.594 local terms energy: -274.850786 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -599.782905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382905 (E_RNA) where: Base-Base interactions energy: -348.760 where: short stacking energy: -164.460 Base-Backbone interact. energy: 0.473 local terms energy: -219.096069 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1285.492771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.492771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.092771 (E_RNA) where: Base-Base interactions energy: -797.840 where: short stacking energy: -324.104 Base-Backbone interact. energy: -0.220 local terms energy: -356.032941 where: bonds (distance) C4'-P energy: -73.856 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -87.444 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1254.634317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.634317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.234317 (E_RNA) where: Base-Base interactions energy: -757.099 where: short stacking energy: -324.191 Base-Backbone interact. energy: 0.744 local terms energy: -366.878734 where: bonds (distance) C4'-P energy: -77.181 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -79.743 flat angles P-C4'-P energy: -55.788 tors. eta vs tors. theta energy: -87.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1199.550809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.550809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.150809 (E_RNA) where: Base-Base interactions energy: -737.560 where: short stacking energy: -326.489 Base-Backbone interact. energy: -2.382 local terms energy: -337.209202 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1114.180072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.180072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.180072 (E_RNA) where: Base-Base interactions energy: -701.611 where: short stacking energy: -317.167 Base-Backbone interact. energy: -2.685 local terms energy: -328.883783 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: -81.000 (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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1055.241133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.241133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.041133 (E_RNA) where: Base-Base interactions energy: -608.517 where: short stacking energy: -282.777 Base-Backbone interact. energy: -1.510 local terms energy: -312.014185 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -950.542882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.542882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.342882 (E_RNA) where: Base-Base interactions energy: -526.954 where: short stacking energy: -242.272 Base-Backbone interact. energy: 0.301 local terms energy: -290.690751 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -904.309809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.309809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.309809 (E_RNA) where: Base-Base interactions energy: -477.873 where: short stacking energy: -217.259 Base-Backbone interact. energy: -0.258 local terms energy: -291.178174 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -810.577235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.577235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.977235 (E_RNA) where: Base-Base interactions energy: -470.579 where: short stacking energy: -207.641 Base-Backbone interact. energy: -0.999 local terms energy: -290.399008 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -736.498265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.498265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.898265 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -184.522 Base-Backbone interact. energy: 2.113 local terms energy: -263.397801 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -573.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210341 (E_RNA) where: Base-Base interactions energy: -326.673 where: short stacking energy: -149.451 Base-Backbone interact. energy: -1.641 local terms energy: -214.896043 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1289.000598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.000598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.600598 (E_RNA) where: Base-Base interactions energy: -800.184 where: short stacking energy: -334.875 Base-Backbone interact. energy: 0.898 local terms energy: -358.314726 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -89.261 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1242.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.897476 (E_RNA) where: Base-Base interactions energy: -760.891 where: short stacking energy: -337.379 Base-Backbone interact. energy: -1.471 local terms energy: -357.535073 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -78.153 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1215.066609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.066609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.866609 (E_RNA) where: Base-Base interactions energy: -725.131 where: short stacking energy: -324.100 Base-Backbone interact. energy: -1.162 local terms energy: -355.574462 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -78.538 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -87.748 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1103.362555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.362555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.562555 (E_RNA) where: Base-Base interactions energy: -644.300 where: short stacking energy: -292.910 Base-Backbone interact. energy: 0.243 local terms energy: -322.505277 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -80.113 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1069.269741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.269741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.669741 (E_RNA) where: Base-Base interactions energy: -664.485 where: short stacking energy: -290.985 Base-Backbone interact. energy: -1.120 local terms energy: -319.064936 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -69.846 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: -84.600 (S_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: -921.718656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.718656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.118656 (E_RNA) where: Base-Base interactions energy: -502.821 where: short stacking energy: -235.880 Base-Backbone interact. energy: -0.011 local terms energy: -289.286666 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -884.283993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.283993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.283993 (E_RNA) where: Base-Base interactions energy: -471.627 where: short stacking energy: -195.476 Base-Backbone interact. energy: -1.969 local terms energy: -275.688775 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -740.069152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.069152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.469152 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -179.635 Base-Backbone interact. energy: -1.611 local terms energy: -275.706365 where: bonds (distance) C4'-P energy: -78.024 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -769.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.893143 (E_RNA) where: Base-Base interactions energy: -462.625 where: short stacking energy: -213.365 Base-Backbone interact. energy: 0.552 local terms energy: -256.820306 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -542.295586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495586 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -147.147 Base-Backbone interact. energy: 2.691 local terms energy: -221.425303 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -69.131 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1286.098033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.898033 (E_RNA) where: Base-Base interactions energy: -805.841 where: short stacking energy: -338.807 Base-Backbone interact. energy: -2.036 local terms energy: -345.021088 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -77.111 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1235.927143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.927143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.527143 (E_RNA) where: Base-Base interactions energy: -765.033 where: short stacking energy: -332.442 Base-Backbone interact. energy: -3.162 local terms energy: -345.331708 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -78.878 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -86.236 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1211.248215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.248215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.848215 (E_RNA) where: Base-Base interactions energy: -711.662 where: short stacking energy: -317.594 Base-Backbone interact. energy: -1.254 local terms energy: -366.932426 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -84.728 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1191.723128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.723128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.523128 (E_RNA) where: Base-Base interactions energy: -698.268 where: short stacking energy: -313.442 Base-Backbone interact. energy: -0.585 local terms energy: -359.669877 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -65.719 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1040.598122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.598122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.198122 (E_RNA) where: Base-Base interactions energy: -647.127 where: short stacking energy: -272.893 Base-Backbone interact. energy: -4.688 local terms energy: -302.383100 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: -86.400 (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: 50 Temperature: 1.150000 Total energy: -973.072869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.072869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.872869 (E_RNA) where: Base-Base interactions energy: -531.702 where: short stacking energy: -247.089 Base-Backbone interact. energy: -1.439 local terms energy: -306.732210 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -905.775447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.775447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.375447 (E_RNA) where: Base-Base interactions energy: -477.642 where: short stacking energy: -209.629 Base-Backbone interact. energy: -1.018 local terms energy: -295.715552 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -737.625158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.625158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.825158 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -181.475 Base-Backbone interact. energy: -2.091 local terms energy: -260.170058 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -721.911640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.911640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.511640 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -170.512 Base-Backbone interact. energy: -2.453 local terms energy: -246.809265 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -549.962348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162348 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -146.320 Base-Backbone interact. energy: 4.605 local terms energy: -204.806714 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1275.841695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.841695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.241695 (E_RNA) where: Base-Base interactions energy: -789.085 where: short stacking energy: -317.550 Base-Backbone interact. energy: -1.933 local terms energy: -355.222939 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -74.402 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -87.196 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1244.952510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.952510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.552510 (E_RNA) where: Base-Base interactions energy: -755.205 where: short stacking energy: -325.911 Base-Backbone interact. energy: -1.575 local terms energy: -365.772673 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1210.852872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.852872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.052872 (E_RNA) where: Base-Base interactions energy: -750.586 where: short stacking energy: -324.708 Base-Backbone interact. energy: -2.934 local terms energy: -329.533118 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -67.367 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -93.221 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1172.348020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.348020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.548020 (E_RNA) where: Base-Base interactions energy: -707.398 where: short stacking energy: -316.177 Base-Backbone interact. energy: -2.399 local terms energy: -334.751284 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1035.014674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.014674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.614674 (E_RNA) where: Base-Base interactions energy: -636.912 where: short stacking energy: -267.582 Base-Backbone interact. energy: 0.848 local terms energy: -312.550067 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -921.549889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.549889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.349889 (E_RNA) where: Base-Base interactions energy: -498.204 where: short stacking energy: -221.853 Base-Backbone interact. energy: -0.564 local terms energy: -289.581966 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -911.828714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.828714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.028714 (E_RNA) where: Base-Base interactions energy: -510.826 where: short stacking energy: -231.386 Base-Backbone interact. energy: -1.360 local terms energy: -262.841982 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -67.351 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -778.716418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.716418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.116418 (E_RNA) where: Base-Base interactions energy: -474.891 where: short stacking energy: -196.824 Base-Backbone interact. energy: -1.216 local terms energy: -254.009251 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -707.671606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.671606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.071606 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -179.204 Base-Backbone interact. energy: -0.086 local terms energy: -238.304410 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -569.491684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.691684 (E_RNA) where: Base-Base interactions energy: -315.425 where: short stacking energy: -134.142 Base-Backbone interact. energy: -1.566 local terms energy: -214.700463 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1273.878517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.878517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.478517 (E_RNA) where: Base-Base interactions energy: -768.883 where: short stacking energy: -325.022 Base-Backbone interact. energy: -2.715 local terms energy: -370.880399 where: bonds (distance) C4'-P energy: -70.096 bonds (distance) P-C4' energy: -77.843 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -51.726 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1222.915831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.915831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.515831 (E_RNA) where: Base-Base interactions energy: -730.342 where: short stacking energy: -325.017 Base-Backbone interact. energy: -1.656 local terms energy: -368.517318 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -73.882 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -56.359 tors. eta vs tors. theta energy: -87.439 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1222.873168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.873168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.073168 (E_RNA) where: Base-Base interactions energy: -752.146 where: short stacking energy: -321.199 Base-Backbone interact. energy: -1.980 local terms energy: -340.946761 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -87.314 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1174.239281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.239281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.439281 (E_RNA) where: Base-Base interactions energy: -690.724 where: short stacking energy: -277.468 Base-Backbone interact. energy: -1.131 local terms energy: -345.584289 where: bonds (distance) C4'-P energy: -75.073 bonds (distance) P-C4' energy: -76.245 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1052.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.756484 (E_RNA) where: Base-Base interactions energy: -638.850 where: short stacking energy: -270.703 Base-Backbone interact. energy: 0.455 local terms energy: -329.360715 where: bonds (distance) C4'-P energy: -73.797 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -937.265311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.265311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.265311 (E_RNA) where: Base-Base interactions energy: -522.757 where: short stacking energy: -221.952 Base-Backbone interact. energy: -0.096 local terms energy: -279.411993 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -891.785994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.785994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.185994 (E_RNA) where: Base-Base interactions energy: -505.703 where: short stacking energy: -225.679 Base-Backbone interact. energy: -0.703 local terms energy: -255.779513 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -763.247261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.247261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.847261 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.391 local terms energy: -268.150887 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -66.768 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -718.749591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.749591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.949591 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.358 local terms energy: -263.192226 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -543.434606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.234606 (E_RNA) where: Base-Base interactions energy: -279.233 where: short stacking energy: -135.891 Base-Backbone interact. energy: -2.381 local terms energy: -218.620145 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: -43.200 (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: 53 Temperature: 0.900000 Total energy: -1287.507474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.507474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.307474 (E_RNA) where: Base-Base interactions energy: -783.395 where: short stacking energy: -336.514 Base-Backbone interact. energy: -3.433 local terms energy: -367.479938 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -91.629 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1229.137870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.137870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.137870 (E_RNA) where: Base-Base interactions energy: -749.936 where: short stacking energy: -337.538 Base-Backbone interact. energy: -2.078 local terms energy: -351.124422 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1176.839909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.839909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.439909 (E_RNA) where: Base-Base interactions energy: -723.986 where: short stacking energy: -327.889 Base-Backbone interact. energy: -2.420 local terms energy: -328.033861 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1152.156427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.156427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.156427 (E_RNA) where: Base-Base interactions energy: -666.078 where: short stacking energy: -290.756 Base-Backbone interact. energy: -2.453 local terms energy: -348.625497 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -71.857 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -77.922 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1046.404331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.404331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.404331 (E_RNA) where: Base-Base interactions energy: -675.490 where: short stacking energy: -281.172 Base-Backbone interact. energy: -2.965 local terms energy: -286.949616 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -995.660562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.660562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.460562 (E_RNA) where: Base-Base interactions energy: -583.194 where: short stacking energy: -232.135 Base-Backbone interact. energy: 0.856 local terms energy: -280.123203 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -58.283 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -929.543443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.543443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.743443 (E_RNA) where: Base-Base interactions energy: -499.187 where: short stacking energy: -228.230 Base-Backbone interact. energy: 2.940 local terms energy: -305.497160 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -72.629 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -768.902998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.902998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.502998 (E_RNA) where: Base-Base interactions energy: -464.923 where: short stacking energy: -205.347 Base-Backbone interact. energy: -1.270 local terms energy: -252.309316 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -68.339 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -716.950513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.950513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.350513 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -189.936 Base-Backbone interact. energy: -2.126 local terms energy: -245.855374 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -531.015646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.015646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.815646 (E_RNA) where: Base-Base interactions energy: -282.933 where: short stacking energy: -135.365 Base-Backbone interact. energy: -1.684 local terms energy: -185.198600 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: 2.987 Dist. restrs. and SS energy: -61.200 (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: 54 Temperature: 0.900000 Total energy: -1288.347009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.347009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.947009 (E_RNA) where: Base-Base interactions energy: -793.044 where: short stacking energy: -350.694 Base-Backbone interact. energy: -2.270 local terms energy: -361.633041 where: bonds (distance) C4'-P energy: -72.323 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -94.962 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1240.313265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.313265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.513265 (E_RNA) where: Base-Base interactions energy: -745.215 where: short stacking energy: -334.344 Base-Backbone interact. energy: -0.483 local terms energy: -366.815722 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -82.294 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1173.189224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.189224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.789224 (E_RNA) where: Base-Base interactions energy: -708.696 where: short stacking energy: -308.635 Base-Backbone interact. energy: -2.717 local terms energy: -339.376168 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -73.146 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -85.228 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1162.462961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.462961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.662961 (E_RNA) where: Base-Base interactions energy: -697.887 where: short stacking energy: -278.519 Base-Backbone interact. energy: -1.643 local terms energy: -326.132611 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1035.696051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.296051 (E_RNA) where: Base-Base interactions energy: -651.987 where: short stacking energy: -280.663 Base-Backbone interact. energy: 3.327 local terms energy: -300.635373 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -994.377988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.377988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.377988 (E_RNA) where: Base-Base interactions energy: -579.000 where: short stacking energy: -256.984 Base-Backbone interact. energy: 0.031 local terms energy: -280.408307 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -942.209580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.209580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.009580 (E_RNA) where: Base-Base interactions energy: -508.294 where: short stacking energy: -254.139 Base-Backbone interact. energy: -1.973 local terms energy: -298.742906 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -770.988011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.988011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.588011 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -191.158 Base-Backbone interact. energy: -1.140 local terms energy: -272.343016 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -674.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057898 (E_RNA) where: Base-Base interactions energy: -368.079 where: short stacking energy: -192.249 Base-Backbone interact. energy: -2.662 local terms energy: -224.316485 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: -79.200 (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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -619.155864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.155864 (E_RNA) where: Base-Base interactions energy: -315.227 where: short stacking energy: -148.826 Base-Backbone interact. energy: 2.249 local terms energy: -225.178286 where: bonds (distance) C4'-P energy: -68.680 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: -81.000 (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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1269.708154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.708154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.308154 (E_RNA) where: Base-Base interactions energy: -777.846 where: short stacking energy: -336.603 Base-Backbone interact. energy: -2.817 local terms energy: -357.645160 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -73.092 flat angles C4'-P-C4' energy: -86.244 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1226.441830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.441830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.241830 (E_RNA) where: Base-Base interactions energy: -759.750 where: short stacking energy: -337.161 Base-Backbone interact. energy: -1.929 local terms energy: -340.563269 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -86.330 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1160.398912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.398912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.598912 (E_RNA) where: Base-Base interactions energy: -684.187 where: short stacking energy: -300.943 Base-Backbone interact. energy: -0.829 local terms energy: -356.583217 where: bonds (distance) C4'-P energy: -67.528 bonds (distance) P-C4' energy: -75.045 flat angles C4'-P-C4' energy: -78.378 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1154.120170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.120170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.120170 (E_RNA) where: Base-Base interactions energy: -682.020 where: short stacking energy: -298.573 Base-Backbone interact. energy: -1.485 local terms energy: -335.614629 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -78.180 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1060.169701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.169701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.769701 (E_RNA) where: Base-Base interactions energy: -682.351 where: short stacking energy: -262.469 Base-Backbone interact. energy: -2.203 local terms energy: -289.215213 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1040.992754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.992754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.592754 (E_RNA) where: Base-Base interactions energy: -603.900 where: short stacking energy: -252.086 Base-Backbone interact. energy: -1.064 local terms energy: -304.628733 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -939.219406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.219406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.019406 (E_RNA) where: Base-Base interactions energy: -526.856 where: short stacking energy: -257.812 Base-Backbone interact. energy: -0.729 local terms energy: -278.434359 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -804.471750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.471750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.071750 (E_RNA) where: Base-Base interactions energy: -470.698 where: short stacking energy: -211.749 Base-Backbone interact. energy: 2.024 local terms energy: -285.398610 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -690.012907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412907 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -175.520 Base-Backbone interact. energy: -1.052 local terms energy: -259.449900 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -664.084958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.084958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484958 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.710 local terms energy: -225.061456 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1305.536395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.536395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.336395 (E_RNA) where: Base-Base interactions energy: -800.735 where: short stacking energy: -327.278 Base-Backbone interact. energy: -0.456 local terms energy: -371.145401 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -83.586 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -94.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1258.843572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.843572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.443572 (E_RNA) where: Base-Base interactions energy: -749.576 where: short stacking energy: -320.834 Base-Backbone interact. energy: -0.438 local terms energy: -386.429736 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -81.972 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -91.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1157.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.961713 (E_RNA) where: Base-Base interactions energy: -687.249 where: short stacking energy: -289.048 Base-Backbone interact. energy: -1.548 local terms energy: -346.164346 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -79.642 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1144.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.460931 (E_RNA) where: Base-Base interactions energy: -669.395 where: short stacking energy: -295.596 Base-Backbone interact. energy: -0.279 local terms energy: -337.786762 where: bonds (distance) C4'-P energy: -65.538 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -87.148 Dist. restrs. and SS energy: -136.800 (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: 56 Temperature: 1.100000 Total energy: -1133.159266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.159266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.159266 (E_RNA) where: Base-Base interactions energy: -684.977 where: short stacking energy: -281.213 Base-Backbone interact. energy: 1.195 local terms energy: -314.377440 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1051.023367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.023367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.423367 (E_RNA) where: Base-Base interactions energy: -655.003 where: short stacking energy: -268.548 Base-Backbone interact. energy: 0.527 local terms energy: -311.947552 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -76.532 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -917.628976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.628976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.228976 (E_RNA) where: Base-Base interactions energy: -500.963 where: short stacking energy: -234.801 Base-Backbone interact. energy: -1.517 local terms energy: -283.749639 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -782.342870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.342870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.542870 (E_RNA) where: Base-Base interactions energy: -467.653 where: short stacking energy: -212.203 Base-Backbone interact. energy: 2.129 local terms energy: -270.018876 where: bonds (distance) C4'-P energy: -69.367 bonds (distance) P-C4' energy: -64.595 flat angles C4'-P-C4' energy: -64.339 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: -46.800 (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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -691.806276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.806276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206276 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -189.643 Base-Backbone interact. energy: 3.395 local terms energy: -237.606084 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -676.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934396 (E_RNA) where: Base-Base interactions energy: -357.904 where: short stacking energy: -176.631 Base-Backbone interact. energy: -1.792 local terms energy: -230.238650 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1321.033777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.033777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.433777 (E_RNA) where: Base-Base interactions energy: -824.110 where: short stacking energy: -350.949 Base-Backbone interact. energy: 0.498 local terms energy: -367.822428 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -57.579 tors. eta vs tors. theta energy: -101.108 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1227.308271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.308271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.108271 (E_RNA) where: Base-Base interactions energy: -754.503 where: short stacking energy: -341.003 Base-Backbone interact. energy: 2.166 local terms energy: -350.772008 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -84.234 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -90.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1188.114933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.114933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.514933 (E_RNA) where: Base-Base interactions energy: -717.027 where: short stacking energy: -318.203 Base-Backbone interact. energy: -0.028 local terms energy: -350.459693 where: bonds (distance) C4'-P energy: -75.225 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -84.583 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1170.293086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.293086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.093086 (E_RNA) where: Base-Base interactions energy: -695.909 where: short stacking energy: -297.893 Base-Backbone interact. energy: 0.401 local terms energy: -341.585022 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1118.148270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.148270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.348270 (E_RNA) where: Base-Base interactions energy: -659.268 where: short stacking energy: -272.809 Base-Backbone interact. energy: -0.012 local terms energy: -322.068231 where: bonds (distance) C4'-P energy: -62.098 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1058.798365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.798365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.398365 (E_RNA) where: Base-Base interactions energy: -664.820 where: short stacking energy: -269.582 Base-Backbone interact. energy: -1.001 local terms energy: -306.576589 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -945.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.119524 (E_RNA) where: Base-Base interactions energy: -523.544 where: short stacking energy: -232.600 Base-Backbone interact. energy: -1.157 local terms energy: -289.418433 where: bonds (distance) C4'-P energy: -65.641 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -755.535596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.535596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.935596 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -201.815 Base-Backbone interact. energy: -2.163 local terms energy: -254.200201 where: bonds (distance) C4'-P energy: -67.613 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -711.724046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.724046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.124046 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -159.081 Base-Backbone interact. energy: 0.457 local terms energy: -246.252654 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -675.070294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.070294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670294 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.213 local terms energy: -246.584056 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1307.492877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.492877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.292877 (E_RNA) where: Base-Base interactions energy: -806.919 where: short stacking energy: -360.184 Base-Backbone interact. energy: -0.665 local terms energy: -366.708640 where: bonds (distance) C4'-P energy: -71.758 bonds (distance) P-C4' energy: -73.243 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -58.109 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1246.763916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.763916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.363916 (E_RNA) where: Base-Base interactions energy: -760.073 where: short stacking energy: -325.909 Base-Backbone interact. energy: -2.715 local terms energy: -352.576512 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -77.633 flat angles C4'-P-C4' energy: -81.109 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1194.131957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.131957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.131957 (E_RNA) where: Base-Base interactions energy: -711.769 where: short stacking energy: -307.847 Base-Backbone interact. energy: -2.149 local terms energy: -345.214096 where: bonds (distance) C4'-P energy: -77.331 bonds (distance) P-C4' energy: -76.084 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -46.857 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1155.385233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.385233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.785233 (E_RNA) where: Base-Base interactions energy: -686.915 where: short stacking energy: -300.433 Base-Backbone interact. energy: -1.424 local terms energy: -346.445542 where: bonds (distance) C4'-P energy: -67.721 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1137.978000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.978000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.978000 (E_RNA) where: Base-Base interactions energy: -675.230 where: short stacking energy: -294.057 Base-Backbone interact. energy: -0.210 local terms energy: -327.538361 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1033.497135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.497135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.097135 (E_RNA) where: Base-Base interactions energy: -652.309 where: short stacking energy: -272.428 Base-Backbone interact. energy: 3.025 local terms energy: -297.813369 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -922.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.567166 (E_RNA) where: Base-Base interactions energy: -512.288 where: short stacking energy: -231.887 Base-Backbone interact. energy: 1.332 local terms energy: -274.610761 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -746.211010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.211010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.411010 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -209.140 Base-Backbone interact. energy: 2.691 local terms energy: -268.280725 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -716.898603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.898603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.898603 (E_RNA) where: Base-Base interactions energy: -378.444 where: short stacking energy: -180.278 Base-Backbone interact. energy: -2.029 local terms energy: -255.425913 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -659.117702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.717702 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.988 local terms energy: -208.577289 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1304.660796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.660796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.660796 (E_RNA) where: Base-Base interactions energy: -789.018 where: short stacking energy: -342.080 Base-Backbone interact. energy: 0.326 local terms energy: -380.968979 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -85.520 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -93.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1238.310164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.310164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.110164 (E_RNA) where: Base-Base interactions energy: -746.805 where: short stacking energy: -308.549 Base-Backbone interact. energy: -1.534 local terms energy: -356.770907 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -93.323 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1243.338557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.338557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.538557 (E_RNA) where: Base-Base interactions energy: -761.204 where: short stacking energy: -324.013 Base-Backbone interact. energy: -0.339 local terms energy: -344.995617 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -73.955 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1154.923242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.923242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.523242 (E_RNA) where: Base-Base interactions energy: -682.665 where: short stacking energy: -300.386 Base-Backbone interact. energy: -2.254 local terms energy: -338.604137 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -70.670 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1052.641649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.641649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.041649 (E_RNA) where: Base-Base interactions energy: -639.653 where: short stacking energy: -280.803 Base-Backbone interact. energy: -1.933 local terms energy: -290.455920 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -71.822 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: -120.600 (S_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: -1017.445278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.445278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.645278 (E_RNA) where: Base-Base interactions energy: -641.396 where: short stacking energy: -263.189 Base-Backbone interact. energy: 1.428 local terms energy: -294.677551 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -925.299150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.299150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.899150 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -229.831 Base-Backbone interact. energy: 3.364 local terms energy: -290.403992 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -741.538262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.538262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.938262 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -179.710 Base-Backbone interact. energy: -0.594 local terms energy: -274.572166 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: -48.600 (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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -690.272388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.272388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.672388 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -163.170 Base-Backbone interact. energy: 2.060 local terms energy: -245.699125 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -683.689953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.689953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089953 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.886 local terms energy: -224.619566 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1304.106385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.106385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.106385 (E_RNA) where: Base-Base interactions energy: -799.410 where: short stacking energy: -362.798 Base-Backbone interact. energy: -0.257 local terms energy: -369.439642 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -100.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1237.600797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.600797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.000797 (E_RNA) where: Base-Base interactions energy: -766.788 where: short stacking energy: -329.878 Base-Backbone interact. energy: 1.264 local terms energy: -342.476891 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -76.020 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1215.332194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.332194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.332194 (E_RNA) where: Base-Base interactions energy: -739.284 where: short stacking energy: -298.962 Base-Backbone interact. energy: -2.992 local terms energy: -338.056619 where: bonds (distance) C4'-P energy: -69.635 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -56.079 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1207.999442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.999442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.199442 (E_RNA) where: Base-Base interactions energy: -752.721 where: short stacking energy: -304.933 Base-Backbone interact. energy: -2.704 local terms energy: -315.774729 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -79.804 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1022.469792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.469792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.669792 (E_RNA) where: Base-Base interactions energy: -628.018 where: short stacking energy: -260.708 Base-Backbone interact. energy: 6.661 local terms energy: -318.312069 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1028.099117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.099117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.499117 (E_RNA) where: Base-Base interactions energy: -605.489 where: short stacking energy: -272.161 Base-Backbone interact. energy: -1.085 local terms energy: -300.925246 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -930.364247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.364247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.964247 (E_RNA) where: Base-Base interactions energy: -534.606 where: short stacking energy: -252.479 Base-Backbone interact. energy: 1.405 local terms energy: -265.762982 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -65.505 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -751.668426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.668426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.068426 (E_RNA) where: Base-Base interactions energy: -456.654 where: short stacking energy: -198.872 Base-Backbone interact. energy: -1.365 local terms energy: -245.049241 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: -48.600 (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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -710.346169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.346169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.346169 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -165.230 Base-Backbone interact. energy: 1.751 local terms energy: -225.705384 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -702.794080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.794080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394080 (E_RNA) where: Base-Base interactions energy: -372.623 where: short stacking energy: -179.310 Base-Backbone interact. energy: 0.276 local terms energy: -244.046423 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -67.411 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1295.590387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.590387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.990387 (E_RNA) where: Base-Base interactions energy: -771.040 where: short stacking energy: -347.066 Base-Backbone interact. energy: -0.366 local terms energy: -394.584620 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -98.048 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1282.594037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.594037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.394037 (E_RNA) where: Base-Base interactions energy: -800.248 where: short stacking energy: -311.588 Base-Backbone interact. energy: -1.136 local terms energy: -348.009696 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -73.653 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1198.199588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.199588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.999588 (E_RNA) where: Base-Base interactions energy: -722.573 where: short stacking energy: -292.036 Base-Backbone interact. energy: -3.321 local terms energy: -339.105389 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1216.948140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.948140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.948140 (E_RNA) where: Base-Base interactions energy: -756.760 where: short stacking energy: -309.675 Base-Backbone interact. energy: -1.640 local terms energy: -323.548055 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1070.936441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.936441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.536441 (E_RNA) where: Base-Base interactions energy: -656.757 where: short stacking energy: -283.160 Base-Backbone interact. energy: -3.829 local terms energy: -323.951348 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: -86.400 (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: 61 Temperature: 1.150000 Total energy: -986.288795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.288795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.288795 (E_RNA) where: Base-Base interactions energy: -540.277 where: short stacking energy: -231.865 Base-Backbone interact. energy: -2.911 local terms energy: -308.100601 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: -135.000 (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: 61 Temperature: 1.200000 Total energy: -950.508449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.508449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.308449 (E_RNA) where: Base-Base interactions energy: -549.908 where: short stacking energy: -246.396 Base-Backbone interact. energy: 0.487 local terms energy: -285.888263 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -714.214941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.214941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.014941 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -183.815 Base-Backbone interact. energy: -0.699 local terms energy: -225.214028 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -700.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.118281 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -181.610 Base-Backbone interact. energy: 1.053 local terms energy: -237.889624 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -656.872663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272663 (E_RNA) where: Base-Base interactions energy: -332.065 where: short stacking energy: -147.290 Base-Backbone interact. energy: 0.802 local terms energy: -241.009376 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1286.553769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.553769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.353769 (E_RNA) where: Base-Base interactions energy: -777.967 where: short stacking energy: -311.473 Base-Backbone interact. energy: -1.118 local terms energy: -374.267820 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -75.373 flat angles C4'-P-C4' energy: -85.641 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -82.543 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1282.434190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.434190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.234190 (E_RNA) where: Base-Base interactions energy: -780.540 where: short stacking energy: -341.160 Base-Backbone interact. energy: -0.756 local terms energy: -367.938050 where: bonds (distance) C4'-P energy: -73.528 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -92.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1229.939949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.939949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.139949 (E_RNA) where: Base-Base interactions energy: -745.038 where: short stacking energy: -316.685 Base-Backbone interact. energy: 2.943 local terms energy: -351.045120 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -81.766 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1170.745949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.745949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.945949 (E_RNA) where: Base-Base interactions energy: -694.605 where: short stacking energy: -292.890 Base-Backbone interact. energy: -0.893 local terms energy: -338.447201 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -71.438 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1024.043887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.043887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.643887 (E_RNA) where: Base-Base interactions energy: -641.705 where: short stacking energy: -275.775 Base-Backbone interact. energy: 5.400 local terms energy: -301.338696 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -86.400 (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: 62 Temperature: 1.150000 Total energy: -1022.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.720527 (E_RNA) where: Base-Base interactions energy: -557.147 where: short stacking energy: -256.524 Base-Backbone interact. energy: -1.230 local terms energy: -327.343663 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -926.770604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.770604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.770604 (E_RNA) where: Base-Base interactions energy: -521.697 where: short stacking energy: -227.818 Base-Backbone interact. energy: -1.384 local terms energy: -286.689280 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -756.695697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.695697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.695697 (E_RNA) where: Base-Base interactions energy: -455.701 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.192 local terms energy: -246.802533 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: -54.000 (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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -719.809272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.809272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.809272 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -209.528 Base-Backbone interact. energy: 0.835 local terms energy: -237.166923 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -635.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.669199 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -148.100 Base-Backbone interact. energy: -1.135 local terms energy: -214.240600 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1292.497681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.497681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.297681 (E_RNA) where: Base-Base interactions energy: -807.650 where: short stacking energy: -322.998 Base-Backbone interact. energy: 1.043 local terms energy: -352.690483 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -82.205 flat angles C4'-P-C4' energy: -80.480 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1282.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.429925 (E_RNA) where: Base-Base interactions energy: -784.385 where: short stacking energy: -345.158 Base-Backbone interact. energy: -0.833 local terms energy: -364.211737 where: bonds (distance) C4'-P energy: -73.159 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -89.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1274.246362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.246362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.446362 (E_RNA) where: Base-Base interactions energy: -799.861 where: short stacking energy: -330.233 Base-Backbone interact. energy: 0.282 local terms energy: -337.867544 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1139.880364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.880364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.880364 (E_RNA) where: Base-Base interactions energy: -687.915 where: short stacking energy: -308.816 Base-Backbone interact. energy: 4.423 local terms energy: -321.388714 where: bonds (distance) C4'-P energy: -75.806 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1016.133038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.133038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.533038 (E_RNA) where: Base-Base interactions energy: -626.514 where: short stacking energy: -272.145 Base-Backbone interact. energy: -3.041 local terms energy: -301.978836 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: -84.600 (S_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: 63 Temperature: 1.150000 Total energy: -1045.238380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.238380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.438380 (E_RNA) where: Base-Base interactions energy: -601.770 where: short stacking energy: -280.732 Base-Backbone interact. energy: -1.222 local terms energy: -305.445538 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -60.257 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -928.396620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.396620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.796620 (E_RNA) where: Base-Base interactions energy: -529.200 where: short stacking energy: -214.443 Base-Backbone interact. energy: 0.512 local terms energy: -279.108010 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -722.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.467935 (E_RNA) where: Base-Base interactions energy: -391.966 where: short stacking energy: -192.976 Base-Backbone interact. energy: -0.331 local terms energy: -244.170561 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -677.944747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.744747 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -166.568 Base-Backbone interact. energy: -3.198 local terms energy: -242.801099 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: -52.200 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -664.541561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.541561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141561 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -177.572 Base-Backbone interact. energy: -0.115 local terms energy: -226.353099 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1308.221462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.221462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.021462 (E_RNA) where: Base-Base interactions energy: -791.144 where: short stacking energy: -347.460 Base-Backbone interact. energy: 0.798 local terms energy: -384.675113 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -74.237 flat angles C4'-P-C4' energy: -84.621 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -95.297 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1265.432243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.432243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.432243 (E_RNA) where: Base-Base interactions energy: -792.508 where: short stacking energy: -330.024 Base-Backbone interact. energy: 1.901 local terms energy: -348.824475 where: bonds (distance) C4'-P energy: -66.394 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1269.830383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.830383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.030383 (E_RNA) where: Base-Base interactions energy: -788.192 where: short stacking energy: -314.403 Base-Backbone interact. energy: -0.877 local terms energy: -343.960778 where: bonds (distance) C4'-P energy: -65.659 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1128.336781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.336781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.336781 (E_RNA) where: Base-Base interactions energy: -655.116 where: short stacking energy: -285.247 Base-Backbone interact. energy: 0.107 local terms energy: -338.326991 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1038.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.943778 (E_RNA) where: Base-Base interactions energy: -608.960 where: short stacking energy: -276.106 Base-Backbone interact. energy: -1.512 local terms energy: -293.471534 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -72.708 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -948.615973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.615973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.015973 (E_RNA) where: Base-Base interactions energy: -569.149 where: short stacking energy: -235.238 Base-Backbone interact. energy: 6.866 local terms energy: -301.732613 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -940.059287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.059287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.059287 (E_RNA) where: Base-Base interactions energy: -516.394 where: short stacking energy: -261.341 Base-Backbone interact. energy: -1.603 local terms energy: -296.062584 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -739.428260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.428260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.028260 (E_RNA) where: Base-Base interactions energy: -376.297 where: short stacking energy: -190.166 Base-Backbone interact. energy: 0.094 local terms energy: -276.825306 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -726.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.968626 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -184.677 Base-Backbone interact. energy: -0.872 local terms energy: -246.053025 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -610.579517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179517 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.614 local terms energy: -222.758345 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1331.695432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.695432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.695432 (E_RNA) where: Base-Base interactions energy: -807.742 where: short stacking energy: -349.268 Base-Backbone interact. energy: -0.319 local terms energy: -388.633815 where: bonds (distance) C4'-P energy: -77.034 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -79.797 flat angles P-C4'-P energy: -68.268 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1252.957273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.957273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.757273 (E_RNA) where: Base-Base interactions energy: -765.522 where: short stacking energy: -322.722 Base-Backbone interact. energy: -1.005 local terms energy: -353.230476 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -77.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1232.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.468167 (E_RNA) where: Base-Base interactions energy: -734.475 where: short stacking energy: -315.700 Base-Backbone interact. energy: -1.806 local terms energy: -363.187254 where: bonds (distance) C4'-P energy: -73.905 bonds (distance) P-C4' energy: -65.217 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -93.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1130.456911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.456911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.456911 (E_RNA) where: Base-Base interactions energy: -662.922 where: short stacking energy: -282.751 Base-Backbone interact. energy: -0.597 local terms energy: -331.938580 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1028.839427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.839427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.439427 (E_RNA) where: Base-Base interactions energy: -595.941 where: short stacking energy: -274.770 Base-Backbone interact. energy: -0.479 local terms energy: -301.018945 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -978.502686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.902686 (E_RNA) where: Base-Base interactions energy: -608.192 where: short stacking energy: -253.387 Base-Backbone interact. energy: 3.514 local terms energy: -289.224991 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -920.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.185730 (E_RNA) where: Base-Base interactions energy: -508.023 where: short stacking energy: -241.979 Base-Backbone interact. energy: -0.409 local terms energy: -278.754065 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -732.930096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.930096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.330096 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -192.627 Base-Backbone interact. energy: 1.528 local terms energy: -245.581749 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -711.248094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.248094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.448094 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -170.523 Base-Backbone interact. energy: -1.525 local terms energy: -230.807432 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -637.118390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.118390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518390 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.257 local terms energy: -228.633676 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1318.091161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.091161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.091161 (E_RNA) where: Base-Base interactions energy: -813.212 where: short stacking energy: -358.865 Base-Backbone interact. energy: 0.058 local terms energy: -378.937163 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -103.441 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1239.321867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.321867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.521867 (E_RNA) where: Base-Base interactions energy: -771.477 where: short stacking energy: -316.408 Base-Backbone interact. energy: -0.900 local terms energy: -339.145156 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: -127.800 (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: 66 Temperature: 1.000000 Total energy: -1249.560219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.360219 (E_RNA) where: Base-Base interactions energy: -757.762 where: short stacking energy: -330.946 Base-Backbone interact. energy: 2.259 local terms energy: -360.856688 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1159.880183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.880183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.880183 (E_RNA) where: Base-Base interactions energy: -693.121 where: short stacking energy: -293.222 Base-Backbone interact. energy: -2.281 local terms energy: -329.477869 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -55.617 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1034.141073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.141073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.741073 (E_RNA) where: Base-Base interactions energy: -644.139 where: short stacking energy: -267.840 Base-Backbone interact. energy: 0.024 local terms energy: -303.626611 where: bonds (distance) C4'-P energy: -75.467 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: -86.400 (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: 66 Temperature: 1.150000 Total energy: -995.098869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.098869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.098869 (E_RNA) where: Base-Base interactions energy: -561.294 where: short stacking energy: -236.167 Base-Backbone interact. energy: -0.598 local terms energy: -298.207439 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -73.658 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: -135.000 (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: 66 Temperature: 1.200000 Total energy: -876.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.519676 (E_RNA) where: Base-Base interactions energy: -479.915 where: short stacking energy: -201.817 Base-Backbone interact. energy: -2.905 local terms energy: -258.699066 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -742.084825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.084825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.484825 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -192.885 Base-Backbone interact. energy: -0.754 local terms energy: -248.279704 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -720.181181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.181181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.181181 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -197.169 Base-Backbone interact. energy: 4.613 local terms energy: -263.959596 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: -90.000 (S_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: 66 Temperature: 1.350000 Total energy: -615.697531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.697531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697531 (E_RNA) where: Base-Base interactions energy: -352.270 where: short stacking energy: -174.358 Base-Backbone interact. energy: 0.407 local terms energy: -209.834869 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: -54.000 (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: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1328.522775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.522775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.122775 (E_RNA) where: Base-Base interactions energy: -805.432 where: short stacking energy: -353.112 Base-Backbone interact. energy: -0.198 local terms energy: -391.493336 where: bonds (distance) C4'-P energy: -78.912 bonds (distance) P-C4' energy: -85.049 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1272.213405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.213405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.813405 (E_RNA) where: Base-Base interactions energy: -783.359 where: short stacking energy: -326.412 Base-Backbone interact. energy: -0.356 local terms energy: -357.098633 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -81.542 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1244.443201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.443201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.643201 (E_RNA) where: Base-Base interactions energy: -746.863 where: short stacking energy: -311.105 Base-Backbone interact. energy: -1.694 local terms energy: -359.085644 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -83.407 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -83.793 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1191.991047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.991047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.991047 (E_RNA) where: Base-Base interactions energy: -714.370 where: short stacking energy: -287.546 Base-Backbone interact. energy: 1.088 local terms energy: -343.708349 where: bonds (distance) C4'-P energy: -70.030 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1037.773548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.773548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.373548 (E_RNA) where: Base-Base interactions energy: -645.336 where: short stacking energy: -286.679 Base-Backbone interact. energy: -4.666 local terms energy: -301.371307 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -62.215 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: -86.400 (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: 67 Temperature: 1.150000 Total energy: -1042.387217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.387217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.387217 (E_RNA) where: Base-Base interactions energy: -591.674 where: short stacking energy: -262.511 Base-Backbone interact. energy: 0.003 local terms energy: -315.715681 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: -135.000 (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: 67 Temperature: 1.200000 Total energy: -917.180879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.180879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.180879 (E_RNA) where: Base-Base interactions energy: -503.081 where: short stacking energy: -216.892 Base-Backbone interact. energy: -0.277 local terms energy: -278.822636 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -809.374630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.374630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.974630 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -206.271 Base-Backbone interact. energy: 0.134 local terms energy: -262.387093 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -63.977 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -717.042496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.042496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.242496 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -196.079 Base-Backbone interact. energy: -2.119 local terms energy: -245.961425 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -638.190379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.190379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190379 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -163.898 Base-Backbone interact. energy: -3.003 local terms energy: -229.290839 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: -54.000 (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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1321.584689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.584689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.384689 (E_RNA) where: Base-Base interactions energy: -812.149 where: short stacking energy: -346.906 Base-Backbone interact. energy: -0.638 local terms energy: -375.597737 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -78.746 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -103.902 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1302.336140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.336140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.736140 (E_RNA) where: Base-Base interactions energy: -816.129 where: short stacking energy: -329.366 Base-Backbone interact. energy: -1.075 local terms energy: -355.532112 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -76.823 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1254.273299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.273299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.473299 (E_RNA) where: Base-Base interactions energy: -736.133 where: short stacking energy: -328.254 Base-Backbone interact. energy: -1.182 local terms energy: -380.157512 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -76.813 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1212.145469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.145469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.145469 (E_RNA) where: Base-Base interactions energy: -729.371 where: short stacking energy: -326.868 Base-Backbone interact. energy: -1.843 local terms energy: -345.932008 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -92.848 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1064.805783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.805783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.405783 (E_RNA) where: Base-Base interactions energy: -607.218 where: short stacking energy: -275.376 Base-Backbone interact. energy: -0.637 local terms energy: -325.551421 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -69.141 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1015.550012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.550012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.750012 (E_RNA) where: Base-Base interactions energy: -637.812 where: short stacking energy: -272.113 Base-Backbone interact. energy: -1.217 local terms energy: -293.720950 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -898.013039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.013039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.613039 (E_RNA) where: Base-Base interactions energy: -481.678 where: short stacking energy: -217.343 Base-Backbone interact. energy: -0.814 local terms energy: -284.121464 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -818.331489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.331489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.531489 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -207.725 Base-Backbone interact. energy: -1.189 local terms energy: -239.362761 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -725.039163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.039163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.839163 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -193.218 Base-Backbone interact. energy: -0.816 local terms energy: -244.201338 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -618.439337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.439337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039337 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -160.814 Base-Backbone interact. energy: -1.324 local terms energy: -210.106799 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1306.347388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.347388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.147388 (E_RNA) where: Base-Base interactions energy: -792.891 where: short stacking energy: -350.753 Base-Backbone interact. energy: 1.566 local terms energy: -381.821624 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -84.090 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -99.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1286.489382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.489382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.489382 (E_RNA) where: Base-Base interactions energy: -800.817 where: short stacking energy: -341.863 Base-Backbone interact. energy: -0.947 local terms energy: -349.724515 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -87.622 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1214.169264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.169264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.169264 (E_RNA) where: Base-Base interactions energy: -744.760 where: short stacking energy: -317.856 Base-Backbone interact. energy: -1.153 local terms energy: -333.255912 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -57.895 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1231.113829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.113829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.313829 (E_RNA) where: Base-Base interactions energy: -783.469 where: short stacking energy: -325.197 Base-Backbone interact. energy: -1.969 local terms energy: -308.876234 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1096.178189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.178189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.378189 (E_RNA) where: Base-Base interactions energy: -629.383 where: short stacking energy: -285.263 Base-Backbone interact. energy: -1.930 local terms energy: -328.065079 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -80.909 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -993.623738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.623738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.223738 (E_RNA) where: Base-Base interactions energy: -617.678 where: short stacking energy: -280.592 Base-Backbone interact. energy: -1.384 local terms energy: -288.161180 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -59.806 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -909.817835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.017835 (E_RNA) where: Base-Base interactions energy: -485.592 where: short stacking energy: -225.777 Base-Backbone interact. energy: -0.824 local terms energy: -286.602273 where: bonds (distance) C4'-P energy: -65.490 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -863.512705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.512705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.712705 (E_RNA) where: Base-Base interactions energy: -482.033 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.721 local terms energy: -260.958776 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -67.107 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -706.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.716509 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -173.371 Base-Backbone interact. energy: 1.372 local terms energy: -243.922793 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -72.256 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -609.665133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665133 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -143.235 Base-Backbone interact. energy: 0.755 local terms energy: -193.734551 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1334.488564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.488564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.888564 (E_RNA) where: Base-Base interactions energy: -815.237 where: short stacking energy: -358.786 Base-Backbone interact. energy: 0.585 local terms energy: -390.236377 where: bonds (distance) C4'-P energy: -81.985 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1300.255057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.255057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.655057 (E_RNA) where: Base-Base interactions energy: -804.584 where: short stacking energy: -339.128 Base-Backbone interact. energy: -3.458 local terms energy: -362.612786 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -72.664 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -90.034 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1239.368476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.368476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.568476 (E_RNA) where: Base-Base interactions energy: -726.060 where: short stacking energy: -341.998 Base-Backbone interact. energy: -0.384 local terms energy: -376.124907 where: bonds (distance) C4'-P energy: -77.039 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -93.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1209.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.750465 (E_RNA) where: Base-Base interactions energy: -731.325 where: short stacking energy: -304.107 Base-Backbone interact. energy: -3.263 local terms energy: -342.163236 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -54.390 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: -133.200 (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: 70 Temperature: 1.100000 Total energy: -1104.064914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.064914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.864914 (E_RNA) where: Base-Base interactions energy: -669.269 where: short stacking energy: -279.812 Base-Backbone interact. energy: 1.204 local terms energy: -302.800168 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -991.169674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.169674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.969674 (E_RNA) where: Base-Base interactions energy: -608.422 where: short stacking energy: -251.687 Base-Backbone interact. energy: 0.133 local terms energy: -303.680641 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: -79.200 (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: 70 Temperature: 1.200000 Total energy: -945.552668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.552668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.552668 (E_RNA) where: Base-Base interactions energy: -532.060 where: short stacking energy: -257.767 Base-Backbone interact. energy: -1.173 local terms energy: -277.319429 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -829.626159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.626159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.626159 (E_RNA) where: Base-Base interactions energy: -464.343 where: short stacking energy: -206.045 Base-Backbone interact. energy: -1.096 local terms energy: -247.186761 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -722.698126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.498126 (E_RNA) where: Base-Base interactions energy: -381.784 where: short stacking energy: -204.536 Base-Backbone interact. energy: -1.511 local terms energy: -260.202579 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -78.673 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -561.403336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203336 (E_RNA) where: Base-Base interactions energy: -294.677 where: short stacking energy: -151.141 Base-Backbone interact. energy: 4.031 local terms energy: -209.556754 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: -61.200 (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: 71 Temperature: 0.900000 Total energy: -1336.013685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.413685 (E_RNA) where: Base-Base interactions energy: -813.493 where: short stacking energy: -347.897 Base-Backbone interact. energy: 0.909 local terms energy: -393.829792 where: bonds (distance) C4'-P energy: -75.570 bonds (distance) P-C4' energy: -75.375 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1274.856078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.856078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.656078 (E_RNA) where: Base-Base interactions energy: -778.200 where: short stacking energy: -328.880 Base-Backbone interact. energy: -1.165 local terms energy: -362.291318 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -92.749 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1243.083664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.083664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.083664 (E_RNA) where: Base-Base interactions energy: -768.974 where: short stacking energy: -303.181 Base-Backbone interact. energy: 0.248 local terms energy: -339.357928 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1188.611082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.611082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.611082 (E_RNA) where: Base-Base interactions energy: -719.347 where: short stacking energy: -311.501 Base-Backbone interact. energy: -0.531 local terms energy: -333.732985 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -81.252 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1129.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.466235 (E_RNA) where: Base-Base interactions energy: -674.040 where: short stacking energy: -278.581 Base-Backbone interact. energy: -0.943 local terms energy: -319.482622 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1008.672712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.672712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.272712 (E_RNA) where: Base-Base interactions energy: -611.747 where: short stacking energy: -260.889 Base-Backbone interact. energy: 0.646 local terms energy: -311.171812 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -914.483853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.483853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.283853 (E_RNA) where: Base-Base interactions energy: -494.313 where: short stacking energy: -228.400 Base-Backbone interact. energy: -0.464 local terms energy: -286.506409 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -66.894 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -857.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.190167 (E_RNA) where: Base-Base interactions energy: -477.352 where: short stacking energy: -212.400 Base-Backbone interact. energy: 2.163 local terms energy: -265.001019 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -714.039142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.039142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.239142 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -180.932 Base-Backbone interact. energy: 1.453 local terms energy: -246.365934 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -584.083406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683406 (E_RNA) where: Base-Base interactions energy: -297.594 where: short stacking energy: -150.210 Base-Backbone interact. energy: -1.931 local terms energy: -207.158179 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1333.209770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.209770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.809770 (E_RNA) where: Base-Base interactions energy: -840.271 where: short stacking energy: -356.328 Base-Backbone interact. energy: -2.236 local terms energy: -359.303044 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -100.805 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1288.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.431959 (E_RNA) where: Base-Base interactions energy: -785.229 where: short stacking energy: -337.222 Base-Backbone interact. energy: -0.091 local terms energy: -366.112675 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1232.497313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.497313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.697313 (E_RNA) where: Base-Base interactions energy: -757.429 where: short stacking energy: -320.298 Base-Backbone interact. energy: 0.959 local terms energy: -348.226542 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -73.711 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1221.956548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.956548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.156548 (E_RNA) where: Base-Base interactions energy: -740.710 where: short stacking energy: -311.551 Base-Backbone interact. energy: -1.999 local terms energy: -342.447792 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1098.211067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.211067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.811067 (E_RNA) where: Base-Base interactions energy: -650.111 where: short stacking energy: -267.863 Base-Backbone interact. energy: -2.135 local terms energy: -314.565040 where: bonds (distance) C4'-P energy: -67.873 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -987.546510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.546510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.746510 (E_RNA) where: Base-Base interactions energy: -608.266 where: short stacking energy: -257.340 Base-Backbone interact. energy: 0.262 local terms energy: -296.742516 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -879.187857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.187857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.387857 (E_RNA) where: Base-Base interactions energy: -489.442 where: short stacking energy: -223.430 Base-Backbone interact. energy: -1.018 local terms energy: -269.928480 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: -118.800 (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: 72 Temperature: 1.250000 Total energy: -941.333517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.333517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.133517 (E_RNA) where: Base-Base interactions energy: -517.231 where: short stacking energy: -236.042 Base-Backbone interact. energy: -1.583 local terms energy: -289.319957 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -707.480525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.480525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.280525 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -185.317 Base-Backbone interact. energy: -0.060 local terms energy: -257.010218 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -635.665266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.665266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665266 (E_RNA) where: Base-Base interactions energy: -326.989 where: short stacking energy: -145.489 Base-Backbone interact. energy: 0.074 local terms energy: -209.750596 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1325.432226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.432226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.032226 (E_RNA) where: Base-Base interactions energy: -804.623 where: short stacking energy: -347.215 Base-Backbone interact. energy: -0.053 local terms energy: -389.355991 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -75.931 flat angles C4'-P-C4' energy: -80.980 flat angles P-C4'-P energy: -66.193 tors. eta vs tors. theta energy: -100.049 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1304.216018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.216018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.816018 (E_RNA) where: Base-Base interactions energy: -803.789 where: short stacking energy: -333.297 Base-Backbone interact. energy: -0.684 local terms energy: -368.342662 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -82.275 flat angles C4'-P-C4' energy: -75.066 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1228.074348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.074348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.274348 (E_RNA) where: Base-Base interactions energy: -790.877 where: short stacking energy: -332.135 Base-Backbone interact. energy: 3.090 local terms energy: -312.486628 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -79.589 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1215.746964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.746964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.746964 (E_RNA) where: Base-Base interactions energy: -735.938 where: short stacking energy: -290.147 Base-Backbone interact. energy: -3.629 local terms energy: -341.180236 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -85.834 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1101.437261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.437261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.437261 (E_RNA) where: Base-Base interactions energy: -639.517 where: short stacking energy: -282.768 Base-Backbone interact. energy: -3.427 local terms energy: -323.493221 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -79.207 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -986.929870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.929870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.329870 (E_RNA) where: Base-Base interactions energy: -607.090 where: short stacking energy: -262.721 Base-Backbone interact. energy: -0.798 local terms energy: -294.442291 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -878.967311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.967311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.767311 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -221.022 Base-Backbone interact. energy: -1.463 local terms energy: -298.571765 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -71.517 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -961.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.207469 (E_RNA) where: Base-Base interactions energy: -531.920 where: short stacking energy: -223.421 Base-Backbone interact. energy: 1.799 local terms energy: -298.085856 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -69.538 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -684.673295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.673295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273295 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.720 local terms energy: -244.781670 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -716.686396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.686396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.686396 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -150.119 Base-Backbone interact. energy: -2.421 local terms energy: -237.486373 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -70.803 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: -108.000 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1352.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.457216 (E_RNA) where: Base-Base interactions energy: -843.840 where: short stacking energy: -360.200 Base-Backbone interact. energy: 1.098 local terms energy: -378.715060 where: bonds (distance) C4'-P energy: -76.581 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -98.917 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1290.781947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.781947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.981947 (E_RNA) where: Base-Base interactions energy: -775.324 where: short stacking energy: -328.009 Base-Backbone interact. energy: 0.604 local terms energy: -379.261121 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -91.066 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1235.366573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.366573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.766573 (E_RNA) where: Base-Base interactions energy: -761.215 where: short stacking energy: -318.469 Base-Backbone interact. energy: 2.219 local terms energy: -346.770427 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -92.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1168.168401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.168401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.968401 (E_RNA) where: Base-Base interactions energy: -696.814 where: short stacking energy: -302.077 Base-Backbone interact. energy: -0.402 local terms energy: -337.752110 where: bonds (distance) C4'-P energy: -74.612 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -80.307 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -133.200 (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: 74 Temperature: 1.100000 Total energy: -1123.974594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.974594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.174594 (E_RNA) where: Base-Base interactions energy: -655.688 where: short stacking energy: -285.381 Base-Backbone interact. energy: -2.153 local terms energy: -329.333737 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -69.705 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -993.813026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.813026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.213026 (E_RNA) where: Base-Base interactions energy: -598.615 where: short stacking energy: -263.536 Base-Backbone interact. energy: 0.450 local terms energy: -311.047259 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -57.557 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -962.062707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.062707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.862707 (E_RNA) where: Base-Base interactions energy: -537.296 where: short stacking energy: -250.731 Base-Backbone interact. energy: -0.228 local terms energy: -291.338168 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -848.220293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.220293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.220293 (E_RNA) where: Base-Base interactions energy: -453.827 where: short stacking energy: -196.310 Base-Backbone interact. energy: 2.252 local terms energy: -279.645601 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -82.126 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -785.344016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.344016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.744016 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -182.998 Base-Backbone interact. energy: 1.250 local terms energy: -262.633994 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -681.103897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.103897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303897 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -182.648 Base-Backbone interact. energy: -1.357 local terms energy: -235.985755 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1340.845053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.845053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.445053 (E_RNA) where: Base-Base interactions energy: -827.162 where: short stacking energy: -345.660 Base-Backbone interact. energy: -0.577 local terms energy: -381.706373 where: bonds (distance) C4'-P energy: -70.578 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -96.874 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1294.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.209430 (E_RNA) where: Base-Base interactions energy: -790.439 where: short stacking energy: -340.900 Base-Backbone interact. energy: -0.916 local terms energy: -365.855071 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -56.230 tors. eta vs tors. theta energy: -95.222 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1246.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.989971 (E_RNA) where: Base-Base interactions energy: -773.248 where: short stacking energy: -311.246 Base-Backbone interact. energy: 0.103 local terms energy: -345.844471 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -79.686 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1166.396493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.396493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.196493 (E_RNA) where: Base-Base interactions energy: -691.912 where: short stacking energy: -300.329 Base-Backbone interact. energy: -2.185 local terms energy: -339.099750 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -79.300 Dist. restrs. and SS energy: -133.200 (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: 75 Temperature: 1.100000 Total energy: -1125.084396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.084396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.284396 (E_RNA) where: Base-Base interactions energy: -669.361 where: short stacking energy: -290.509 Base-Backbone interact. energy: 0.304 local terms energy: -319.227650 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -991.009449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.009449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.609449 (E_RNA) where: Base-Base interactions energy: -580.171 where: short stacking energy: -237.642 Base-Backbone interact. energy: 1.923 local terms energy: -281.361604 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -935.877473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.877473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.477473 (E_RNA) where: Base-Base interactions energy: -552.919 where: short stacking energy: -241.157 Base-Backbone interact. energy: -0.490 local terms energy: -296.067913 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -874.115422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.115422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.115422 (E_RNA) where: Base-Base interactions energy: -484.738 where: short stacking energy: -220.243 Base-Backbone interact. energy: -1.688 local terms energy: -270.689223 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -784.591715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.591715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.791715 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -191.429 Base-Backbone interact. energy: -1.654 local terms energy: -243.236145 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -676.127793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.127793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727793 (E_RNA) where: Base-Base interactions energy: -353.842 where: short stacking energy: -172.311 Base-Backbone interact. energy: 3.866 local terms energy: -239.751797 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1371.190398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.790398 (E_RNA) where: Base-Base interactions energy: -858.386 where: short stacking energy: -346.593 Base-Backbone interact. energy: -1.290 local terms energy: -380.114211 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -71.547 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -96.655 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1285.674214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.674214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.674214 (E_RNA) where: Base-Base interactions energy: -781.275 where: short stacking energy: -330.672 Base-Backbone interact. energy: -1.290 local terms energy: -368.108894 where: bonds (distance) C4'-P energy: -72.182 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -92.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1254.521960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.521960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.121960 (E_RNA) where: Base-Base interactions energy: -772.234 where: short stacking energy: -329.373 Base-Backbone interact. energy: -0.031 local terms energy: -350.856686 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -74.248 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1155.639126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.639126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.639126 (E_RNA) where: Base-Base interactions energy: -690.236 where: short stacking energy: -288.965 Base-Backbone interact. energy: 0.895 local terms energy: -331.298445 where: bonds (distance) C4'-P energy: -68.362 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1125.626493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.626493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.026493 (E_RNA) where: Base-Base interactions energy: -672.490 where: short stacking energy: -286.899 Base-Backbone interact. energy: 0.720 local terms energy: -324.255762 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1048.014232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.014232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.214232 (E_RNA) where: Base-Base interactions energy: -602.013 where: short stacking energy: -255.165 Base-Backbone interact. energy: 1.325 local terms energy: -310.526678 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -941.828848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.828848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.028848 (E_RNA) where: Base-Base interactions energy: -555.993 where: short stacking energy: -234.925 Base-Backbone interact. energy: -1.333 local terms energy: -301.703548 where: bonds (distance) C4'-P energy: -74.305 bonds (distance) P-C4' energy: -75.555 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -843.409233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.409233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.409233 (E_RNA) where: Base-Base interactions energy: -474.377 where: short stacking energy: -206.392 Base-Backbone interact. energy: -3.105 local terms energy: -248.927043 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -803.914225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.914225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.714225 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -185.256 Base-Backbone interact. energy: -0.173 local terms energy: -256.122451 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -714.344394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.344394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944394 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -175.520 Base-Backbone interact. energy: 3.172 local terms energy: -243.691209 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1353.930186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.930186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.730186 (E_RNA) where: Base-Base interactions energy: -852.200 where: short stacking energy: -350.994 Base-Backbone interact. energy: 3.620 local terms energy: -372.149435 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -72.224 flat angles C4'-P-C4' energy: -82.956 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -99.001 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1290.308965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.308965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.708965 (E_RNA) where: Base-Base interactions energy: -802.215 where: short stacking energy: -332.504 Base-Backbone interact. energy: -0.499 local terms energy: -357.995457 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1248.498906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.498906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.698906 (E_RNA) where: Base-Base interactions energy: -766.103 where: short stacking energy: -333.305 Base-Backbone interact. energy: -0.756 local terms energy: -344.840304 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1185.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.135305 (E_RNA) where: Base-Base interactions energy: -704.730 where: short stacking energy: -289.297 Base-Backbone interact. energy: -1.222 local terms energy: -343.183761 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -71.766 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -56.553 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: -136.800 (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: 77 Temperature: 1.100000 Total energy: -1117.657752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.657752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.657752 (E_RNA) where: Base-Base interactions energy: -664.270 where: short stacking energy: -271.342 Base-Backbone interact. energy: 0.013 local terms energy: -318.401164 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -76.099 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1028.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.319764 (E_RNA) where: Base-Base interactions energy: -613.585 where: short stacking energy: -274.087 Base-Backbone interact. energy: -0.128 local terms energy: -283.607109 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -957.633988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.633988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.233988 (E_RNA) where: Base-Base interactions energy: -557.004 where: short stacking energy: -252.473 Base-Backbone interact. energy: -1.962 local terms energy: -312.267653 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -832.260397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.260397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.060397 (E_RNA) where: Base-Base interactions energy: -464.093 where: short stacking energy: -218.524 Base-Backbone interact. energy: 4.862 local terms energy: -257.829584 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -816.344861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.344861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.944861 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -177.002 Base-Backbone interact. energy: 1.965 local terms energy: -244.027886 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -665.527083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.527083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327083 (E_RNA) where: Base-Base interactions energy: -363.832 where: short stacking energy: -163.223 Base-Backbone interact. energy: 0.694 local terms energy: -223.189253 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: -79.200 (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: 78 Temperature: 0.900000 Total energy: -1354.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.419884 (E_RNA) where: Base-Base interactions energy: -833.588 where: short stacking energy: -359.009 Base-Backbone interact. energy: -0.445 local terms energy: -389.386481 where: bonds (distance) C4'-P energy: -70.790 bonds (distance) P-C4' energy: -80.569 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -103.309 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1297.979682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.979682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.379682 (E_RNA) where: Base-Base interactions energy: -824.321 where: short stacking energy: -325.872 Base-Backbone interact. energy: 2.097 local terms energy: -346.156020 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -79.762 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1232.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.115135 (E_RNA) where: Base-Base interactions energy: -753.036 where: short stacking energy: -335.472 Base-Backbone interact. energy: 1.138 local terms energy: -347.217765 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -85.382 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1204.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.927093 (E_RNA) where: Base-Base interactions energy: -724.923 where: short stacking energy: -317.676 Base-Backbone interact. energy: 1.053 local terms energy: -346.057486 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -72.148 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: -135.000 (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: 78 Temperature: 1.100000 Total energy: -1164.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.998970 (E_RNA) where: Base-Base interactions energy: -683.724 where: short stacking energy: -285.139 Base-Backbone interact. energy: -1.986 local terms energy: -342.289035 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1028.626048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.626048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.826048 (E_RNA) where: Base-Base interactions energy: -584.725 where: short stacking energy: -263.404 Base-Backbone interact. energy: -2.007 local terms energy: -305.093714 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -922.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.915730 (E_RNA) where: Base-Base interactions energy: -556.554 where: short stacking energy: -249.508 Base-Backbone interact. energy: -0.915 local terms energy: -280.447070 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -847.700231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.700231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.500231 (E_RNA) where: Base-Base interactions energy: -456.784 where: short stacking energy: -209.647 Base-Backbone interact. energy: 0.426 local terms energy: -276.143098 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -864.341626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.341626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.741626 (E_RNA) where: Base-Base interactions energy: -485.582 where: short stacking energy: -221.321 Base-Backbone interact. energy: -0.115 local terms energy: -249.045004 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -694.243924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.243924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643924 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -171.697 Base-Backbone interact. energy: 0.802 local terms energy: -243.146044 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1369.034132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.034132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.834132 (E_RNA) where: Base-Base interactions energy: -860.746 where: short stacking energy: -373.177 Base-Backbone interact. energy: -1.236 local terms energy: -373.852123 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -109.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1292.994148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.994148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.794148 (E_RNA) where: Base-Base interactions energy: -806.404 where: short stacking energy: -327.969 Base-Backbone interact. energy: -1.741 local terms energy: -351.649185 where: bonds (distance) C4'-P energy: -74.992 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -92.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1263.380109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.380109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.180109 (E_RNA) where: Base-Base interactions energy: -771.550 where: short stacking energy: -333.583 Base-Backbone interact. energy: -0.844 local terms energy: -357.785669 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -79.553 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1180.504751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.504751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.704751 (E_RNA) where: Base-Base interactions energy: -710.421 where: short stacking energy: -290.094 Base-Backbone interact. energy: -1.362 local terms energy: -331.921605 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -76.899 Dist. restrs. and SS energy: -136.800 (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: 79 Temperature: 1.100000 Total energy: -1174.065530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.065530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.265530 (E_RNA) where: Base-Base interactions energy: -688.984 where: short stacking energy: -291.297 Base-Backbone interact. energy: -0.869 local terms energy: -347.412995 where: bonds (distance) C4'-P energy: -70.876 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -87.874 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -994.509015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.509015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.109015 (E_RNA) where: Base-Base interactions energy: -553.950 where: short stacking energy: -241.052 Base-Backbone interact. energy: -0.076 local terms energy: -309.083946 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -77.266 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -915.038017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.038017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.038017 (E_RNA) where: Base-Base interactions energy: -552.801 where: short stacking energy: -265.022 Base-Backbone interact. energy: 0.455 local terms energy: -281.691986 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -876.804999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.804999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.804999 (E_RNA) where: Base-Base interactions energy: -482.148 where: short stacking energy: -218.038 Base-Backbone interact. energy: 0.138 local terms energy: -268.795251 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -818.167051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.167051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.967051 (E_RNA) where: Base-Base interactions energy: -444.350 where: short stacking energy: -198.941 Base-Backbone interact. energy: -1.205 local terms energy: -257.411170 where: bonds (distance) C4'-P energy: -71.640 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -675.541509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541509 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -179.043 Base-Backbone interact. energy: 6.242 local terms energy: -229.734915 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: -81.000 (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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1364.173151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.173151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.973151 (E_RNA) where: Base-Base interactions energy: -851.324 where: short stacking energy: -351.633 Base-Backbone interact. energy: -0.778 local terms energy: -378.870637 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -75.990 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1310.341808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.341808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.941808 (E_RNA) where: Base-Base interactions energy: -813.695 where: short stacking energy: -331.139 Base-Backbone interact. energy: 2.684 local terms energy: -367.930777 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -72.992 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1266.258310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.258310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.258310 (E_RNA) where: Base-Base interactions energy: -787.273 where: short stacking energy: -311.177 Base-Backbone interact. energy: -0.429 local terms energy: -343.556940 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1200.910209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.910209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.910209 (E_RNA) where: Base-Base interactions energy: -716.766 where: short stacking energy: -322.043 Base-Backbone interact. energy: -2.801 local terms energy: -346.343395 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -79.470 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -135.000 (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: 80 Temperature: 1.100000 Total energy: -1166.246216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.246216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.246216 (E_RNA) where: Base-Base interactions energy: -718.531 where: short stacking energy: -275.484 Base-Backbone interact. energy: -0.127 local terms energy: -312.588713 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1028.806760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.806760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.406760 (E_RNA) where: Base-Base interactions energy: -590.794 where: short stacking energy: -266.615 Base-Backbone interact. energy: -0.173 local terms energy: -306.439703 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -75.428 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -900.923579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.923579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.123579 (E_RNA) where: Base-Base interactions energy: -556.425 where: short stacking energy: -238.046 Base-Backbone interact. energy: 0.821 local terms energy: -262.519580 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -867.135756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.135756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.935756 (E_RNA) where: Base-Base interactions energy: -476.540 where: short stacking energy: -212.560 Base-Backbone interact. energy: 2.540 local terms energy: -259.936055 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -812.493324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.493324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.093324 (E_RNA) where: Base-Base interactions energy: -459.106 where: short stacking energy: -192.266 Base-Backbone interact. energy: 0.921 local terms energy: -240.907940 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -769.271380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.271380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.471380 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -191.743 Base-Backbone interact. energy: 1.640 local terms energy: -232.904554 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1370.112385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.112385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.712385 (E_RNA) where: Base-Base interactions energy: -846.397 where: short stacking energy: -354.300 Base-Backbone interact. energy: -0.942 local terms energy: -391.373926 where: bonds (distance) C4'-P energy: -74.816 bonds (distance) P-C4' energy: -82.680 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -99.769 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1293.986930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.986930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.786930 (E_RNA) where: Base-Base interactions energy: -800.983 where: short stacking energy: -324.975 Base-Backbone interact. energy: 2.842 local terms energy: -362.645185 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -79.568 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -94.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1270.750774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.750774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.550774 (E_RNA) where: Base-Base interactions energy: -785.052 where: short stacking energy: -336.421 Base-Backbone interact. energy: -0.982 local terms energy: -351.517420 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -75.087 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1179.683060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.683060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.483060 (E_RNA) where: Base-Base interactions energy: -709.785 where: short stacking energy: -324.300 Base-Backbone interact. energy: -0.221 local terms energy: -336.477178 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1154.991605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.991605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.991605 (E_RNA) where: Base-Base interactions energy: -694.439 where: short stacking energy: -284.921 Base-Backbone interact. energy: 0.105 local terms energy: -325.658105 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1022.301480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.301480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.101480 (E_RNA) where: Base-Base interactions energy: -597.223 where: short stacking energy: -252.913 Base-Backbone interact. energy: 1.013 local terms energy: -292.891878 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -888.808837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.808837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.408837 (E_RNA) where: Base-Base interactions energy: -513.286 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.371 local terms energy: -288.751839 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -861.182570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.182570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.182570 (E_RNA) where: Base-Base interactions energy: -453.961 where: short stacking energy: -210.514 Base-Backbone interact. energy: 0.626 local terms energy: -272.847097 where: bonds (distance) C4'-P energy: -82.030 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -815.773943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.773943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.373943 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -199.381 Base-Backbone interact. energy: 1.108 local terms energy: -272.402367 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -798.039761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.039761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.839761 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -190.312 Base-Backbone interact. energy: 2.028 local terms energy: -256.110274 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: -115.200 (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: 82 Temperature: 0.900000 Total energy: -1347.474914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.474914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.274914 (E_RNA) where: Base-Base interactions energy: -832.693 where: short stacking energy: -357.221 Base-Backbone interact. energy: -0.506 local terms energy: -381.075746 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -80.474 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -103.615 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1342.941435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.941435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.541435 (E_RNA) where: Base-Base interactions energy: -833.235 where: short stacking energy: -359.350 Base-Backbone interact. energy: -1.181 local terms energy: -377.125552 where: bonds (distance) C4'-P energy: -72.146 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -81.895 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1252.498982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.498982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.298982 (E_RNA) where: Base-Base interactions energy: -768.221 where: short stacking energy: -316.991 Base-Backbone interact. energy: -2.629 local terms energy: -348.448185 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -66.414 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -90.980 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1199.668695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.668695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.468695 (E_RNA) where: Base-Base interactions energy: -707.428 where: short stacking energy: -317.971 Base-Backbone interact. energy: -1.292 local terms energy: -357.748802 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -97.335 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1168.277209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.277209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.077209 (E_RNA) where: Base-Base interactions energy: -715.431 where: short stacking energy: -305.098 Base-Backbone interact. energy: -1.720 local terms energy: -317.926869 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -89.129 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -992.640526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.640526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.640526 (E_RNA) where: Base-Base interactions energy: -555.697 where: short stacking energy: -254.511 Base-Backbone interact. energy: -2.440 local terms energy: -299.504101 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -902.260628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.260628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.260628 (E_RNA) where: Base-Base interactions energy: -498.911 where: short stacking energy: -225.579 Base-Backbone interact. energy: -0.875 local terms energy: -267.474559 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -879.986211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.986211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.586211 (E_RNA) where: Base-Base interactions energy: -539.045 where: short stacking energy: -235.960 Base-Backbone interact. energy: -1.908 local terms energy: -252.632686 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -834.356821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.356821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.156821 (E_RNA) where: Base-Base interactions energy: -460.367 where: short stacking energy: -189.379 Base-Backbone interact. energy: -1.475 local terms energy: -257.315484 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -786.958349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.958349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.358349 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -183.700 Base-Backbone interact. energy: -0.604 local terms energy: -247.501941 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1321.322216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.322216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.722216 (E_RNA) where: Base-Base interactions energy: -827.028 where: short stacking energy: -344.817 Base-Backbone interact. energy: 3.229 local terms energy: -367.923616 where: bonds (distance) C4'-P energy: -69.380 bonds (distance) P-C4' energy: -73.297 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -101.538 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1355.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.372920 (E_RNA) where: Base-Base interactions energy: -843.075 where: short stacking energy: -335.228 Base-Backbone interact. energy: 2.246 local terms energy: -383.543779 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -75.809 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -94.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1303.510794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.510794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.510794 (E_RNA) where: Base-Base interactions energy: -808.330 where: short stacking energy: -341.846 Base-Backbone interact. energy: -2.026 local terms energy: -358.154078 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -55.206 tors. eta vs tors. theta energy: -96.124 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1189.950476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.950476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.950476 (E_RNA) where: Base-Base interactions energy: -718.002 where: short stacking energy: -318.772 Base-Backbone interact. energy: -0.297 local terms energy: -336.651446 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -78.832 Dist. restrs. and SS energy: -135.000 (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: 83 Temperature: 1.100000 Total energy: -1139.707822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.707822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.507822 (E_RNA) where: Base-Base interactions energy: -703.199 where: short stacking energy: -284.049 Base-Backbone interact. energy: -1.515 local terms energy: -301.793434 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1027.392149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.392149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.992149 (E_RNA) where: Base-Base interactions energy: -603.979 where: short stacking energy: -272.834 Base-Backbone interact. energy: -0.617 local terms energy: -291.395343 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -977.229671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.229671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.229671 (E_RNA) where: Base-Base interactions energy: -553.552 where: short stacking energy: -250.082 Base-Backbone interact. energy: -1.403 local terms energy: -287.274666 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -878.729623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.729623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.129623 (E_RNA) where: Base-Base interactions energy: -517.679 where: short stacking energy: -227.852 Base-Backbone interact. energy: -0.722 local terms energy: -275.727910 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -65.155 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -819.851515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.851515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.651515 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -192.483 Base-Backbone interact. energy: -1.095 local terms energy: -264.878493 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -812.097955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.097955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.297955 (E_RNA) where: Base-Base interactions energy: -454.321 where: short stacking energy: -192.201 Base-Backbone interact. energy: 0.520 local terms energy: -248.497014 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1339.716476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.716476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.316476 (E_RNA) where: Base-Base interactions energy: -812.425 where: short stacking energy: -352.247 Base-Backbone interact. energy: 0.286 local terms energy: -396.177717 where: bonds (distance) C4'-P energy: -77.872 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -59.965 tors. eta vs tors. theta energy: -102.134 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1329.148734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.148734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.748734 (E_RNA) where: Base-Base interactions energy: -824.474 where: short stacking energy: -339.401 Base-Backbone interact. energy: -2.185 local terms energy: -371.089729 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -82.144 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -93.293 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1291.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.126702 (E_RNA) where: Base-Base interactions energy: -801.981 where: short stacking energy: -319.042 Base-Backbone interact. energy: 2.364 local terms energy: -355.509773 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -95.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1189.179761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.179761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.779761 (E_RNA) where: Base-Base interactions energy: -715.881 where: short stacking energy: -295.473 Base-Backbone interact. energy: -1.470 local terms energy: -340.428652 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -86.847 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1119.890438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.890438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.690438 (E_RNA) where: Base-Base interactions energy: -688.075 where: short stacking energy: -278.392 Base-Backbone interact. energy: -0.253 local terms energy: -298.362409 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1053.542534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.142534 (E_RNA) where: Base-Base interactions energy: -621.000 where: short stacking energy: -265.385 Base-Backbone interact. energy: -0.689 local terms energy: -300.453636 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -66.950 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -940.395007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.395007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.795007 (E_RNA) where: Base-Base interactions energy: -531.551 where: short stacking energy: -236.186 Base-Backbone interact. energy: 1.288 local terms energy: -280.531968 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -870.591211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.591211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.991211 (E_RNA) where: Base-Base interactions energy: -518.795 where: short stacking energy: -228.064 Base-Backbone interact. energy: 1.218 local terms energy: -268.414198 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -856.266398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.266398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.466398 (E_RNA) where: Base-Base interactions energy: -464.638 where: short stacking energy: -220.719 Base-Backbone interact. energy: 1.410 local terms energy: -274.238607 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -787.676681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.676681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.276681 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.107 local terms energy: -227.239098 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1350.267168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.267168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.667168 (E_RNA) where: Base-Base interactions energy: -833.417 where: short stacking energy: -357.951 Base-Backbone interact. energy: -1.634 local terms energy: -385.615845 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -87.749 flat angles P-C4'-P energy: -58.807 tors. eta vs tors. theta energy: -109.455 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1293.866925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.866925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.266925 (E_RNA) where: Base-Base interactions energy: -804.472 where: short stacking energy: -338.026 Base-Backbone interact. energy: 5.957 local terms energy: -365.752123 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -86.597 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -93.333 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1276.103720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.103720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.103720 (E_RNA) where: Base-Base interactions energy: -786.712 where: short stacking energy: -319.944 Base-Backbone interact. energy: -1.433 local terms energy: -352.957928 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -75.530 flat angles P-C4'-P energy: -56.635 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1174.445185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.445185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.445185 (E_RNA) where: Base-Base interactions energy: -682.842 where: short stacking energy: -301.952 Base-Backbone interact. energy: 0.023 local terms energy: -356.626049 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -76.384 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -54.052 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: -135.000 (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: 85 Temperature: 1.100000 Total energy: -1140.262298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.262298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.262298 (E_RNA) where: Base-Base interactions energy: -686.382 where: short stacking energy: -281.003 Base-Backbone interact. energy: -1.362 local terms energy: -317.518799 where: bonds (distance) C4'-P energy: -65.151 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1037.291657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.291657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.291657 (E_RNA) where: Base-Base interactions energy: -585.883 where: short stacking energy: -254.536 Base-Backbone interact. energy: 1.835 local terms energy: -318.244454 where: bonds (distance) C4'-P energy: -79.823 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -910.130862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.130862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.130862 (E_RNA) where: Base-Base interactions energy: -484.784 where: short stacking energy: -238.389 Base-Backbone interact. energy: -0.781 local terms energy: -289.565838 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -876.770949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.770949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.370949 (E_RNA) where: Base-Base interactions energy: -506.352 where: short stacking energy: -220.257 Base-Backbone interact. energy: -0.428 local terms energy: -283.590953 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -830.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.693063 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -200.939 Base-Backbone interact. energy: 0.103 local terms energy: -269.068637 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -798.719938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.719938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.919938 (E_RNA) where: Base-Base interactions energy: -454.817 where: short stacking energy: -202.776 Base-Backbone interact. energy: 1.705 local terms energy: -226.808002 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1330.450952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.450952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.850952 (E_RNA) where: Base-Base interactions energy: -820.455 where: short stacking energy: -347.248 Base-Backbone interact. energy: -4.402 local terms energy: -375.994712 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -76.334 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -100.356 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1291.929506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.929506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.729506 (E_RNA) where: Base-Base interactions energy: -795.931 where: short stacking energy: -333.525 Base-Backbone interact. energy: -0.574 local terms energy: -362.224686 where: bonds (distance) C4'-P energy: -77.794 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1302.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.324029 (E_RNA) where: Base-Base interactions energy: -797.246 where: short stacking energy: -345.933 Base-Backbone interact. energy: -1.409 local terms energy: -368.668806 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -83.538 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -97.951 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1181.263959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.263959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.463959 (E_RNA) where: Base-Base interactions energy: -709.873 where: short stacking energy: -305.874 Base-Backbone interact. energy: -1.372 local terms energy: -333.218831 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: -136.800 (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: 86 Temperature: 1.100000 Total energy: -1167.845746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.845746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.445746 (E_RNA) where: Base-Base interactions energy: -708.912 where: short stacking energy: -301.616 Base-Backbone interact. energy: 1.148 local terms energy: -328.681785 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -80.200 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1095.094079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.094079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.094079 (E_RNA) where: Base-Base interactions energy: -640.941 where: short stacking energy: -263.090 Base-Backbone interact. energy: -2.423 local terms energy: -316.730685 where: bonds (distance) C4'-P energy: -79.460 bonds (distance) P-C4' energy: -71.689 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -906.312615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.312615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.112615 (E_RNA) where: Base-Base interactions energy: -513.890 where: short stacking energy: -253.169 Base-Backbone interact. energy: -1.503 local terms energy: -257.719235 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -794.905364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.905364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.505364 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -196.705 Base-Backbone interact. energy: 0.195 local terms energy: -273.968400 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -830.384612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.984612 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -195.330 Base-Backbone interact. energy: -2.538 local terms energy: -259.175131 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -772.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.849125 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -193.237 Base-Backbone interact. energy: -1.380 local terms energy: -231.854548 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -63.240 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1327.595189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.595189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.595189 (E_RNA) where: Base-Base interactions energy: -824.546 where: short stacking energy: -369.425 Base-Backbone interact. energy: -0.254 local terms energy: -376.795205 where: bonds (distance) C4'-P energy: -77.445 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -104.695 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1272.125780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.125780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.925780 (E_RNA) where: Base-Base interactions energy: -784.970 where: short stacking energy: -308.032 Base-Backbone interact. energy: 0.241 local terms energy: -354.196159 where: bonds (distance) C4'-P energy: -71.098 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -61.949 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1274.825813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.825813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.825813 (E_RNA) where: Base-Base interactions energy: -788.050 where: short stacking energy: -342.815 Base-Backbone interact. energy: -1.495 local terms energy: -350.280676 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -100.643 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1208.570773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.570773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.370773 (E_RNA) where: Base-Base interactions energy: -736.594 where: short stacking energy: -285.719 Base-Backbone interact. energy: -1.758 local terms energy: -337.018607 where: bonds (distance) C4'-P energy: -65.280 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1157.964740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.964740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.764740 (E_RNA) where: Base-Base interactions energy: -721.664 where: short stacking energy: -294.629 Base-Backbone interact. energy: -1.600 local terms energy: -301.500821 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -69.356 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1106.022815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.022815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.022815 (E_RNA) where: Base-Base interactions energy: -671.375 where: short stacking energy: -280.207 Base-Backbone interact. energy: 0.164 local terms energy: -299.811168 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -916.016486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.016486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.816486 (E_RNA) where: Base-Base interactions energy: -493.032 where: short stacking energy: -225.909 Base-Backbone interact. energy: 0.616 local terms energy: -290.400754 where: bonds (distance) C4'-P energy: -68.927 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -69.886 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -852.791834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.791834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.991834 (E_RNA) where: Base-Base interactions energy: -491.852 where: short stacking energy: -204.722 Base-Backbone interact. energy: 1.578 local terms energy: -234.718032 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -776.081706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.081706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.081706 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -198.879 Base-Backbone interact. energy: -1.876 local terms energy: -240.450134 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: -90.000 (S_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: 87 Temperature: 1.350000 Total energy: -790.134443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.134443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.734443 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -186.272 Base-Backbone interact. energy: -0.929 local terms energy: -249.464670 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1340.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.294320 (E_RNA) where: Base-Base interactions energy: -818.596 where: short stacking energy: -358.872 Base-Backbone interact. energy: -0.537 local terms energy: -390.160723 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -77.216 flat angles C4'-P-C4' energy: -83.016 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -98.326 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1261.734511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.734511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.534511 (E_RNA) where: Base-Base interactions energy: -783.266 where: short stacking energy: -309.682 Base-Backbone interact. energy: -1.549 local terms energy: -343.719621 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -80.915 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1268.224824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.224824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.424824 (E_RNA) where: Base-Base interactions energy: -781.087 where: short stacking energy: -326.971 Base-Backbone interact. energy: -2.203 local terms energy: -348.134574 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -94.772 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1210.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.691719 (E_RNA) where: Base-Base interactions energy: -731.917 where: short stacking energy: -296.452 Base-Backbone interact. energy: -1.199 local terms energy: -344.576096 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -74.125 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1101.340103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.340103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.540103 (E_RNA) where: Base-Base interactions energy: -666.670 where: short stacking energy: -263.061 Base-Backbone interact. energy: -1.508 local terms energy: -296.362152 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1130.708842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.708842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.908842 (E_RNA) where: Base-Base interactions energy: -684.642 where: short stacking energy: -285.209 Base-Backbone interact. energy: -2.378 local terms energy: -315.888353 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -917.479582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.479582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.879582 (E_RNA) where: Base-Base interactions energy: -520.075 where: short stacking energy: -203.970 Base-Backbone interact. energy: -1.739 local terms energy: -266.065624 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -874.373483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.373483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.573483 (E_RNA) where: Base-Base interactions energy: -493.729 where: short stacking energy: -198.152 Base-Backbone interact. energy: -0.632 local terms energy: -252.212317 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -861.569859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.569859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.169859 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -214.651 Base-Backbone interact. energy: -0.551 local terms energy: -260.481559 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -66.611 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -751.709805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.709805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.909805 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -186.269 Base-Backbone interact. energy: 2.171 local terms energy: -226.162275 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1336.357142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.357142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.957142 (E_RNA) where: Base-Base interactions energy: -835.570 where: short stacking energy: -354.012 Base-Backbone interact. energy: -1.117 local terms energy: -368.269908 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -74.223 flat angles C4'-P-C4' energy: -83.509 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -102.865 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1283.695714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.695714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.895714 (E_RNA) where: Base-Base interactions energy: -776.928 where: short stacking energy: -333.188 Base-Backbone interact. energy: -2.736 local terms energy: -367.231838 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -78.591 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -101.475 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1261.267261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.267261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.667261 (E_RNA) where: Base-Base interactions energy: -781.717 where: short stacking energy: -310.145 Base-Backbone interact. energy: 0.087 local terms energy: -350.036580 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -76.368 flat angles C4'-P-C4' energy: -82.201 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1208.133404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.133404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.133404 (E_RNA) where: Base-Base interactions energy: -740.948 where: short stacking energy: -292.097 Base-Backbone interact. energy: -0.830 local terms energy: -331.355270 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -80.883 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1105.282662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.282662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.082662 (E_RNA) where: Base-Base interactions energy: -659.859 where: short stacking energy: -270.691 Base-Backbone interact. energy: -1.229 local terms energy: -310.994457 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1094.109362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.109362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.309362 (E_RNA) where: Base-Base interactions energy: -650.598 where: short stacking energy: -279.973 Base-Backbone interact. energy: -2.938 local terms energy: -303.773724 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -936.177038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.177038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.177038 (E_RNA) where: Base-Base interactions energy: -516.523 where: short stacking energy: -237.465 Base-Backbone interact. energy: -1.789 local terms energy: -282.865295 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -867.917973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.917973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.117973 (E_RNA) where: Base-Base interactions energy: -475.921 where: short stacking energy: -217.827 Base-Backbone interact. energy: 0.174 local terms energy: -264.370134 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -876.187382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.187382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.187382 (E_RNA) where: Base-Base interactions energy: -470.659 where: short stacking energy: -222.037 Base-Backbone interact. energy: -0.098 local terms energy: -270.430514 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -787.252399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.252399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.252399 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -190.610 Base-Backbone interact. energy: 2.851 local terms energy: -256.486728 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: -117.000 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1357.928261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.928261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.528261 (E_RNA) where: Base-Base interactions energy: -856.471 where: short stacking energy: -357.995 Base-Backbone interact. energy: 0.847 local terms energy: -370.904034 where: bonds (distance) C4'-P energy: -72.922 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -84.701 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -102.805 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1331.192096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.192096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.792096 (E_RNA) where: Base-Base interactions energy: -826.690 where: short stacking energy: -344.864 Base-Backbone interact. energy: -2.307 local terms energy: -370.795278 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -79.628 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -96.870 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1263.547107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.547107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.947107 (E_RNA) where: Base-Base interactions energy: -773.781 where: short stacking energy: -318.973 Base-Backbone interact. energy: -2.464 local terms energy: -357.702560 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -95.650 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1212.410543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.410543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.010543 (E_RNA) where: Base-Base interactions energy: -722.757 where: short stacking energy: -312.442 Base-Backbone interact. energy: -1.141 local terms energy: -357.111787 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -91.783 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1143.818130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.818130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.618130 (E_RNA) where: Base-Base interactions energy: -688.962 where: short stacking energy: -284.546 Base-Backbone interact. energy: 2.549 local terms energy: -324.204297 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1085.679238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.679238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.479238 (E_RNA) where: Base-Base interactions energy: -632.518 where: short stacking energy: -239.570 Base-Backbone interact. energy: -0.691 local terms energy: -319.270135 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -77.836 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -933.151130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.951130 (E_RNA) where: Base-Base interactions energy: -514.645 where: short stacking energy: -226.505 Base-Backbone interact. energy: 1.867 local terms energy: -287.172893 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -859.415077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.415077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.415077 (E_RNA) where: Base-Base interactions energy: -445.588 where: short stacking energy: -193.928 Base-Backbone interact. energy: -2.381 local terms energy: -285.446134 where: bonds (distance) C4'-P energy: -67.191 bonds (distance) P-C4' energy: -63.363 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -875.106353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.106353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.506353 (E_RNA) where: Base-Base interactions energy: -456.167 where: short stacking energy: -216.723 Base-Backbone interact. energy: -0.815 local terms energy: -288.523954 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -68.232 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -787.103690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.103690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.303690 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -171.171 Base-Backbone interact. energy: -1.605 local terms energy: -240.265830 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1348.763744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.763744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.363744 (E_RNA) where: Base-Base interactions energy: -838.197 where: short stacking energy: -357.459 Base-Backbone interact. energy: -0.709 local terms energy: -378.458349 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -73.607 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -51.316 tors. eta vs tors. theta energy: -100.152 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1323.526164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.526164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.726164 (E_RNA) where: Base-Base interactions energy: -822.967 where: short stacking energy: -343.405 Base-Backbone interact. energy: -1.933 local terms energy: -361.825807 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -95.537 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1272.864970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.864970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.064970 (E_RNA) where: Base-Base interactions energy: -784.439 where: short stacking energy: -330.347 Base-Backbone interact. energy: -2.173 local terms energy: -358.452579 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -96.914 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1203.688821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.688821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.688821 (E_RNA) where: Base-Base interactions energy: -710.155 where: short stacking energy: -316.977 Base-Backbone interact. energy: -2.892 local terms energy: -355.641930 where: bonds (distance) C4'-P energy: -72.034 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: -135.000 (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: 91 Temperature: 1.100000 Total energy: -1128.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.890391 (E_RNA) where: Base-Base interactions energy: -658.316 where: short stacking energy: -272.490 Base-Backbone interact. energy: -1.153 local terms energy: -335.421025 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1137.098516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.098516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.298516 (E_RNA) where: Base-Base interactions energy: -673.217 where: short stacking energy: -268.066 Base-Backbone interact. energy: 0.813 local terms energy: -327.893807 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -74.429 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -981.676531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.676531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.676531 (E_RNA) where: Base-Base interactions energy: -542.732 where: short stacking energy: -237.336 Base-Backbone interact. energy: -0.220 local terms energy: -303.724530 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -890.489560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.489560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.489560 (E_RNA) where: Base-Base interactions energy: -467.990 where: short stacking energy: -202.399 Base-Backbone interact. energy: 1.757 local terms energy: -289.255949 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -827.987267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.987267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.987267 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -198.693 Base-Backbone interact. energy: 3.255 local terms energy: -264.227809 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -773.987489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.987489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.187489 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -169.285 Base-Backbone interact. energy: 2.008 local terms energy: -238.998514 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1353.718985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.718985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.318985 (E_RNA) where: Base-Base interactions energy: -845.936 where: short stacking energy: -346.780 Base-Backbone interact. energy: -3.050 local terms energy: -373.332936 where: bonds (distance) C4'-P energy: -64.573 bonds (distance) P-C4' energy: -80.672 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1296.385241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.385241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.585241 (E_RNA) where: Base-Base interactions energy: -811.263 where: short stacking energy: -325.217 Base-Backbone interact. energy: -0.293 local terms energy: -348.029479 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -66.366 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1254.650722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.650722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.250722 (E_RNA) where: Base-Base interactions energy: -783.626 where: short stacking energy: -316.283 Base-Backbone interact. energy: 6.399 local terms energy: -346.023343 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -59.209 tors. eta vs tors. theta energy: -84.524 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1204.313667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.313667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.113667 (E_RNA) where: Base-Base interactions energy: -723.357 where: short stacking energy: -315.322 Base-Backbone interact. energy: -1.114 local terms energy: -346.642665 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1181.718677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.718677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.518677 (E_RNA) where: Base-Base interactions energy: -727.914 where: short stacking energy: -316.908 Base-Backbone interact. energy: -0.291 local terms energy: -320.313430 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -83.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1119.526913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.526913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.726913 (E_RNA) where: Base-Base interactions energy: -671.226 where: short stacking energy: -292.441 Base-Backbone interact. energy: -3.602 local terms energy: -316.898607 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -87.826 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -940.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.470973 (E_RNA) where: Base-Base interactions energy: -514.094 where: short stacking energy: -259.550 Base-Backbone interact. energy: -2.035 local terms energy: -293.341465 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -934.048930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.048930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.648930 (E_RNA) where: Base-Base interactions energy: -531.520 where: short stacking energy: -228.642 Base-Backbone interact. energy: -1.190 local terms energy: -269.939673 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -868.351876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.351876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.751876 (E_RNA) where: Base-Base interactions energy: -487.893 where: short stacking energy: -229.945 Base-Backbone interact. energy: 0.399 local terms energy: -260.258103 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -818.393745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.393745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.393745 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -201.700 Base-Backbone interact. energy: -0.652 local terms energy: -257.081694 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: -117.000 (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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1349.924213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.924213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.524213 (E_RNA) where: Base-Base interactions energy: -836.158 where: short stacking energy: -333.602 Base-Backbone interact. energy: -1.391 local terms energy: -380.974300 where: bonds (distance) C4'-P energy: -77.676 bonds (distance) P-C4' energy: -74.026 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1308.449904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.449904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.249904 (E_RNA) where: Base-Base interactions energy: -799.447 where: short stacking energy: -356.747 Base-Backbone interact. energy: -0.967 local terms energy: -374.836064 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -66.190 tors. eta vs tors. theta energy: -101.976 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1233.596314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.596314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.596314 (E_RNA) where: Base-Base interactions energy: -774.727 where: short stacking energy: -302.786 Base-Backbone interact. energy: 3.730 local terms energy: -327.599634 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -74.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1208.781844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.781844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.981844 (E_RNA) where: Base-Base interactions energy: -735.219 where: short stacking energy: -318.726 Base-Backbone interact. energy: -1.143 local terms energy: -335.619868 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1157.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.805619 (E_RNA) where: Base-Base interactions energy: -676.737 where: short stacking energy: -287.420 Base-Backbone interact. energy: 1.046 local terms energy: -347.114373 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -69.528 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1135.992221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.992221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.592221 (E_RNA) where: Base-Base interactions energy: -691.259 where: short stacking energy: -279.573 Base-Backbone interact. energy: -1.224 local terms energy: -312.109241 where: bonds (distance) C4'-P energy: -73.527 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -919.437225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.437225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.437225 (E_RNA) where: Base-Base interactions energy: -502.666 where: short stacking energy: -228.336 Base-Backbone interact. energy: -0.517 local terms energy: -281.253711 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -935.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.615769 (E_RNA) where: Base-Base interactions energy: -511.241 where: short stacking energy: -217.802 Base-Backbone interact. energy: -0.826 local terms energy: -288.548845 where: bonds (distance) C4'-P energy: -73.796 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -852.922331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.922331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.522331 (E_RNA) where: Base-Base interactions energy: -466.898 where: short stacking energy: -213.171 Base-Backbone interact. energy: -0.509 local terms energy: -263.116301 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -814.313619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.313619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.313619 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -189.875 Base-Backbone interact. energy: -0.434 local terms energy: -251.546458 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: -126.000 (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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1347.061552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.061552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.661552 (E_RNA) where: Base-Base interactions energy: -844.893 where: short stacking energy: -340.193 Base-Backbone interact. energy: -0.459 local terms energy: -370.310212 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -74.786 flat angles C4'-P-C4' energy: -81.084 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -91.447 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1322.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.421997 (E_RNA) where: Base-Base interactions energy: -811.229 where: short stacking energy: -340.731 Base-Backbone interact. energy: 0.404 local terms energy: -376.597085 where: bonds (distance) C4'-P energy: -75.986 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1274.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.240050 (E_RNA) where: Base-Base interactions energy: -788.546 where: short stacking energy: -327.284 Base-Backbone interact. energy: -0.500 local terms energy: -354.193784 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -79.075 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1188.299655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.299655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.299655 (E_RNA) where: Base-Base interactions energy: -716.664 where: short stacking energy: -308.268 Base-Backbone interact. energy: -1.257 local terms energy: -335.378543 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -51.079 tors. eta vs tors. theta energy: -78.836 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1158.766123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.766123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.766123 (E_RNA) where: Base-Base interactions energy: -710.033 where: short stacking energy: -313.431 Base-Backbone interact. energy: -1.027 local terms energy: -312.706145 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1100.042548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.042548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.042548 (E_RNA) where: Base-Base interactions energy: -667.535 where: short stacking energy: -263.085 Base-Backbone interact. energy: 2.994 local terms energy: -300.500743 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -915.853278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.853278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.653278 (E_RNA) where: Base-Base interactions energy: -501.879 where: short stacking energy: -232.908 Base-Backbone interact. energy: -0.819 local terms energy: -279.954368 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -71.802 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -921.915927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.915927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.915927 (E_RNA) where: Base-Base interactions energy: -512.348 where: short stacking energy: -223.420 Base-Backbone interact. energy: -1.089 local terms energy: -273.478158 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -822.157210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.157210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.957210 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -191.672 Base-Backbone interact. energy: 0.823 local terms energy: -266.937478 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -805.929743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.929743 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -186.367 Base-Backbone interact. energy: -1.737 local terms energy: -237.594307 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: -117.000 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1375.272189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.872189 (E_RNA) where: Base-Base interactions energy: -878.165 where: short stacking energy: -357.029 Base-Backbone interact. energy: 0.745 local terms energy: -366.452755 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -72.545 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -94.709 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1323.852483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.852483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.652483 (E_RNA) where: Base-Base interactions energy: -813.985 where: short stacking energy: -351.451 Base-Backbone interact. energy: 2.582 local terms energy: -379.249409 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -73.006 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -57.347 tors. eta vs tors. theta energy: -101.904 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1266.329477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.329477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.929477 (E_RNA) where: Base-Base interactions energy: -777.043 where: short stacking energy: -323.183 Base-Backbone interact. energy: -1.029 local terms energy: -356.856985 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -69.515 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -94.450 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1237.764825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.764825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.964825 (E_RNA) where: Base-Base interactions energy: -749.814 where: short stacking energy: -330.611 Base-Backbone interact. energy: -3.127 local terms energy: -348.023576 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -82.651 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1207.387390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.387390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.787390 (E_RNA) where: Base-Base interactions energy: -749.146 where: short stacking energy: -318.702 Base-Backbone interact. energy: -2.578 local terms energy: -326.063045 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -82.717 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: -129.600 (S_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: -1086.727877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.727877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.327877 (E_RNA) where: Base-Base interactions energy: -636.666 where: short stacking energy: -263.877 Base-Backbone interact. energy: -1.692 local terms energy: -316.969134 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -936.664616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.664616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.464616 (E_RNA) where: Base-Base interactions energy: -514.151 where: short stacking energy: -236.851 Base-Backbone interact. energy: -1.035 local terms energy: -288.278760 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -913.539910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.539910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.539910 (E_RNA) where: Base-Base interactions energy: -501.827 where: short stacking energy: -215.115 Base-Backbone interact. energy: -0.543 local terms energy: -276.169753 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -844.089795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.089795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289795 (E_RNA) where: Base-Base interactions energy: -459.440 where: short stacking energy: -211.980 Base-Backbone interact. energy: 1.459 local terms energy: -258.308320 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -818.194865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.194865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.394865 (E_RNA) where: Base-Base interactions energy: -461.818 where: short stacking energy: -175.111 Base-Backbone interact. energy: -1.482 local terms energy: -227.094708 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1360.767870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.767870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.167870 (E_RNA) where: Base-Base interactions energy: -863.553 where: short stacking energy: -355.274 Base-Backbone interact. energy: -0.149 local terms energy: -367.465735 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -82.954 flat angles P-C4'-P energy: -64.953 tors. eta vs tors. theta energy: -90.793 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1345.592928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.592928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.792928 (E_RNA) where: Base-Base interactions energy: -833.094 where: short stacking energy: -358.910 Base-Backbone interact. energy: -0.482 local terms energy: -375.216133 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -71.941 flat angles C4'-P-C4' energy: -82.073 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -100.521 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1237.619158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.619158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.819158 (E_RNA) where: Base-Base interactions energy: -763.378 where: short stacking energy: -312.176 Base-Backbone interact. energy: -2.855 local terms energy: -343.586211 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -76.483 flat angles C4'-P-C4' energy: -75.280 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1238.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.469899 (E_RNA) where: Base-Base interactions energy: -765.940 where: short stacking energy: -311.942 Base-Backbone interact. energy: 2.215 local terms energy: -339.744921 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -75.131 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -79.420 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1183.365623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.365623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.565623 (E_RNA) where: Base-Base interactions energy: -713.768 where: short stacking energy: -322.381 Base-Backbone interact. energy: -0.730 local terms energy: -332.068046 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -93.692 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1095.183004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.183004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.983004 (E_RNA) where: Base-Base interactions energy: -656.388 where: short stacking energy: -284.395 Base-Backbone interact. energy: 1.074 local terms energy: -306.668993 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -77.014 Dist. restrs. and SS energy: -133.200 (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: 96 Temperature: 1.200000 Total energy: -910.526690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.526690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.726690 (E_RNA) where: Base-Base interactions energy: -495.906 where: short stacking energy: -205.312 Base-Backbone interact. energy: -1.747 local terms energy: -285.073886 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -876.550878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.550878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.350878 (E_RNA) where: Base-Base interactions energy: -498.404 where: short stacking energy: -220.462 Base-Backbone interact. energy: -0.855 local terms energy: -244.091906 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -837.285025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.285025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.485025 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -203.454 Base-Backbone interact. energy: 0.307 local terms energy: -260.643515 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -837.674422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.674422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.074422 (E_RNA) where: Base-Base interactions energy: -463.273 where: short stacking energy: -185.258 Base-Backbone interact. energy: -0.550 local terms energy: -244.251266 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1365.212430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.212430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.812430 (E_RNA) where: Base-Base interactions energy: -862.013 where: short stacking energy: -357.926 Base-Backbone interact. energy: 1.010 local terms energy: -372.809368 where: bonds (distance) C4'-P energy: -70.426 bonds (distance) P-C4' energy: -78.339 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -100.073 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1348.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.530168 (E_RNA) where: Base-Base interactions energy: -850.413 where: short stacking energy: -369.534 Base-Backbone interact. energy: 0.028 local terms energy: -365.145424 where: bonds (distance) C4'-P energy: -61.537 bonds (distance) P-C4' energy: -72.255 flat angles C4'-P-C4' energy: -72.039 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -107.922 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1225.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.991209 (E_RNA) where: Base-Base interactions energy: -753.117 where: short stacking energy: -323.078 Base-Backbone interact. energy: -2.191 local terms energy: -338.683300 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -69.873 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1223.704761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.704761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.704761 (E_RNA) where: Base-Base interactions energy: -738.445 where: short stacking energy: -305.137 Base-Backbone interact. energy: -1.832 local terms energy: -348.427107 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -76.803 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -85.709 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1161.008455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.008455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.008455 (E_RNA) where: Base-Base interactions energy: -706.212 where: short stacking energy: -303.595 Base-Backbone interact. energy: -1.081 local terms energy: -318.714874 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -80.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1071.954914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.954914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.954914 (E_RNA) where: Base-Base interactions energy: -628.534 where: short stacking energy: -254.790 Base-Backbone interact. energy: -1.762 local terms energy: -306.658725 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -69.102 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -898.701842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.701842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.901842 (E_RNA) where: Base-Base interactions energy: -501.541 where: short stacking energy: -220.320 Base-Backbone interact. energy: -1.198 local terms energy: -259.163306 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -895.556971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.556971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.956971 (E_RNA) where: Base-Base interactions energy: -506.834 where: short stacking energy: -231.016 Base-Backbone interact. energy: 2.962 local terms energy: -262.085246 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -828.114221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.114221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.514221 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -196.887 Base-Backbone interact. energy: 1.266 local terms energy: -245.098291 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -820.716827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.716827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.316827 (E_RNA) where: Base-Base interactions energy: -465.413 where: short stacking energy: -205.996 Base-Backbone interact. energy: 0.387 local terms energy: -242.290068 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1390.506476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.106476 (E_RNA) where: Base-Base interactions energy: -851.239 where: short stacking energy: -356.638 Base-Backbone interact. energy: 1.593 local terms energy: -409.461260 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -88.364 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -106.170 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1334.288814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.288814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.088814 (E_RNA) where: Base-Base interactions energy: -839.490 where: short stacking energy: -353.638 Base-Backbone interact. energy: -0.440 local terms energy: -361.158549 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -102.107 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1216.420028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.420028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.220028 (E_RNA) where: Base-Base interactions energy: -746.816 where: short stacking energy: -296.796 Base-Backbone interact. energy: -2.917 local terms energy: -333.486662 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1231.736957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.736957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.736957 (E_RNA) where: Base-Base interactions energy: -745.275 where: short stacking energy: -327.152 Base-Backbone interact. energy: -0.161 local terms energy: -351.300908 where: bonds (distance) C4'-P energy: -69.402 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -82.353 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1186.378754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.378754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.778754 (E_RNA) where: Base-Base interactions energy: -724.980 where: short stacking energy: -283.571 Base-Backbone interact. energy: 0.710 local terms energy: -332.508473 where: bonds (distance) C4'-P energy: -74.928 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: -129.600 (S_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: 98 Temperature: 1.150000 Total energy: -1074.150281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.150281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.150281 (E_RNA) where: Base-Base interactions energy: -640.135 where: short stacking energy: -252.626 Base-Backbone interact. energy: -3.204 local terms energy: -295.811676 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -921.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.257033 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -228.637 Base-Backbone interact. energy: -0.508 local terms energy: -290.137353 where: bonds (distance) C4'-P energy: -64.861 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -890.630298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.630298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.230298 (E_RNA) where: Base-Base interactions energy: -472.422 where: short stacking energy: -220.539 Base-Backbone interact. energy: 1.342 local terms energy: -288.150391 where: bonds (distance) C4'-P energy: -66.147 bonds (distance) P-C4' energy: -70.614 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -845.648424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.648424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.048424 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -209.762 Base-Backbone interact. energy: -1.629 local terms energy: -266.021391 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -838.967494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.967494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.367494 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -191.034 Base-Backbone interact. energy: 0.386 local terms energy: -261.059914 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1370.715255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.715255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.315255 (E_RNA) where: Base-Base interactions energy: -862.129 where: short stacking energy: -374.160 Base-Backbone interact. energy: -0.961 local terms energy: -376.224562 where: bonds (distance) C4'-P energy: -70.891 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -98.496 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1333.072329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.072329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.072329 (E_RNA) where: Base-Base interactions energy: -811.522 where: short stacking energy: -360.637 Base-Backbone interact. energy: -1.933 local terms energy: -384.617075 where: bonds (distance) C4'-P energy: -72.924 bonds (distance) P-C4' energy: -70.471 flat angles C4'-P-C4' energy: -75.352 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -112.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1235.693913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.693913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.093913 (E_RNA) where: Base-Base interactions energy: -751.085 where: short stacking energy: -330.939 Base-Backbone interact. energy: -2.569 local terms energy: -352.439972 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -74.781 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1241.655853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.655853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.455853 (E_RNA) where: Base-Base interactions energy: -785.732 where: short stacking energy: -326.630 Base-Backbone interact. energy: -1.423 local terms energy: -321.300853 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -92.219 Dist. restrs. and SS energy: -133.200 (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: 99 Temperature: 1.100000 Total energy: -1193.748640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.748640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.948640 (E_RNA) where: Base-Base interactions energy: -716.445 where: short stacking energy: -317.375 Base-Backbone interact. energy: -0.492 local terms energy: -340.011808 where: bonds (distance) C4'-P energy: -75.583 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -72.264 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1078.043440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.043440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.243440 (E_RNA) where: Base-Base interactions energy: -635.757 where: short stacking energy: -270.388 Base-Backbone interact. energy: -1.151 local terms energy: -304.335039 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -913.193985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.193985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.193985 (E_RNA) where: Base-Base interactions energy: -483.735 where: short stacking energy: -222.704 Base-Backbone interact. energy: 0.757 local terms energy: -295.216367 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -876.266709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.266709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.666709 (E_RNA) where: Base-Base interactions energy: -479.871 where: short stacking energy: -221.080 Base-Backbone interact. energy: -0.485 local terms energy: -275.311311 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -858.139288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.139288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.139288 (E_RNA) where: Base-Base interactions energy: -456.741 where: short stacking energy: -202.256 Base-Backbone interact. energy: -0.709 local terms energy: -265.689292 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -806.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.301797 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -189.273 Base-Backbone interact. energy: -1.570 local terms energy: -253.200449 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1357.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.750262 (E_RNA) where: Base-Base interactions energy: -856.175 where: short stacking energy: -361.789 Base-Backbone interact. energy: 0.683 local terms energy: -372.257919 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -77.239 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -92.530 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1353.187365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.187365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.387365 (E_RNA) where: Base-Base interactions energy: -845.104 where: short stacking energy: -377.508 Base-Backbone interact. energy: -1.711 local terms energy: -369.571586 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -111.134 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1233.102186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.102186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.502186 (E_RNA) where: Base-Base interactions energy: -770.113 where: short stacking energy: -321.030 Base-Backbone interact. energy: -2.409 local terms energy: -330.979855 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1217.657114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.657114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.457114 (E_RNA) where: Base-Base interactions energy: -745.953 where: short stacking energy: -309.143 Base-Backbone interact. energy: -0.892 local terms energy: -337.612132 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: -133.200 (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: -1217.959444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.959444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.759444 (E_RNA) where: Base-Base interactions energy: -737.511 where: short stacking energy: -308.440 Base-Backbone interact. energy: 0.108 local terms energy: -347.356331 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -83.989 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1087.136765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.136765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.336765 (E_RNA) where: Base-Base interactions energy: -639.229 where: short stacking energy: -300.357 Base-Backbone interact. energy: -2.291 local terms energy: -308.816881 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -74.970 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -927.673063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.673063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.673063 (E_RNA) where: Base-Base interactions energy: -508.969 where: short stacking energy: -247.567 Base-Backbone interact. energy: 3.939 local terms energy: -287.642910 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -879.999692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.999692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.599692 (E_RNA) where: Base-Base interactions energy: -495.835 where: short stacking energy: -229.481 Base-Backbone interact. energy: -1.769 local terms energy: -259.995660 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -861.269883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.269883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.269883 (E_RNA) where: Base-Base interactions energy: -469.715 where: short stacking energy: -223.702 Base-Backbone interact. energy: -0.960 local terms energy: -264.595531 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: -126.000 (S_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: 100 Temperature: 1.350000 Total energy: -830.465048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.065048 (E_RNA) where: Base-Base interactions energy: -468.861 where: short stacking energy: -208.929 Base-Backbone interact. energy: 3.696 local terms energy: -233.900665 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1363.284188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.284188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.884188 (E_RNA) where: Base-Base interactions energy: -855.417 where: short stacking energy: -367.023 Base-Backbone interact. energy: 0.321 local terms energy: -376.788030 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -79.599 flat angles C4'-P-C4' energy: -85.936 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -100.045 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1339.054055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.054055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.254055 (E_RNA) where: Base-Base interactions energy: -813.910 where: short stacking energy: -366.918 Base-Backbone interact. energy: 0.397 local terms energy: -388.740614 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -72.938 flat angles C4'-P-C4' energy: -84.166 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -112.762 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1211.425865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.425865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.025865 (E_RNA) where: Base-Base interactions energy: -757.488 where: short stacking energy: -307.455 Base-Backbone interact. energy: -1.801 local terms energy: -320.736552 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1231.968540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.968540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.168540 (E_RNA) where: Base-Base interactions energy: -752.770 where: short stacking energy: -301.425 Base-Backbone interact. energy: -1.903 local terms energy: -340.495472 where: bonds (distance) C4'-P energy: -71.313 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1200.500193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.500193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.300193 (E_RNA) where: Base-Base interactions energy: -720.452 where: short stacking energy: -331.006 Base-Backbone interact. energy: -3.407 local terms energy: -343.441126 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -71.774 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -91.271 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1059.175020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.175020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.575020 (E_RNA) where: Base-Base interactions energy: -624.694 where: short stacking energy: -268.617 Base-Backbone interact. energy: -1.343 local terms energy: -303.538134 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -904.311099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.311099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.311099 (E_RNA) where: Base-Base interactions energy: -488.718 where: short stacking energy: -229.580 Base-Backbone interact. energy: -1.609 local terms energy: -278.984218 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -76.668 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -862.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.071747 (E_RNA) where: Base-Base interactions energy: -469.179 where: short stacking energy: -200.992 Base-Backbone interact. energy: 3.410 local terms energy: -276.302362 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -859.741017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.741017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.141017 (E_RNA) where: Base-Base interactions energy: -458.380 where: short stacking energy: -209.773 Base-Backbone interact. energy: -1.692 local terms energy: -279.068930 where: bonds (distance) C4'-P energy: -78.066 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -835.324693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.324693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.924693 (E_RNA) where: Base-Base interactions energy: -464.306 where: short stacking energy: -203.835 Base-Backbone interact. energy: -2.845 local terms energy: -236.773540 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1365.322714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.322714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.922714 (E_RNA) where: Base-Base interactions energy: -867.700 where: short stacking energy: -378.135 Base-Backbone interact. energy: 2.186 local terms energy: -368.409193 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -76.801 flat angles C4'-P-C4' energy: -80.989 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -100.452 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1337.076488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.076488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.076488 (E_RNA) where: Base-Base interactions energy: -818.747 where: short stacking energy: -364.902 Base-Backbone interact. energy: -0.098 local terms energy: -383.231849 where: bonds (distance) C4'-P energy: -75.378 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -107.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1263.277246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.277246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.477246 (E_RNA) where: Base-Base interactions energy: -772.429 where: short stacking energy: -317.396 Base-Backbone interact. energy: 3.273 local terms energy: -357.321584 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -59.703 tors. eta vs tors. theta energy: -85.038 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1170.403071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.403071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.203071 (E_RNA) where: Base-Base interactions energy: -728.774 where: short stacking energy: -283.975 Base-Backbone interact. energy: 0.704 local terms energy: -318.132984 where: bonds (distance) C4'-P energy: -71.442 bonds (distance) P-C4' energy: -69.229 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -124.200 (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: 102 Temperature: 1.100000 Total energy: -1209.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.348702 (E_RNA) where: Base-Base interactions energy: -750.623 where: short stacking energy: -328.548 Base-Backbone interact. energy: 0.975 local terms energy: -328.701121 where: bonds (distance) C4'-P energy: -60.345 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1036.579214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.579214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.779214 (E_RNA) where: Base-Base interactions energy: -584.004 where: short stacking energy: -262.763 Base-Backbone interact. energy: -4.004 local terms energy: -311.771058 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -940.988041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.988041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.588041 (E_RNA) where: Base-Base interactions energy: -521.083 where: short stacking energy: -235.043 Base-Backbone interact. energy: -2.401 local terms energy: -286.104322 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -899.944969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.944969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.144969 (E_RNA) where: Base-Base interactions energy: -497.470 where: short stacking energy: -230.949 Base-Backbone interact. energy: -0.850 local terms energy: -282.825161 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -867.012501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.012501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.612501 (E_RNA) where: Base-Base interactions energy: -453.208 where: short stacking energy: -195.314 Base-Backbone interact. energy: -0.033 local terms energy: -282.371998 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -826.550473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.550473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.750473 (E_RNA) where: Base-Base interactions energy: -454.234 where: short stacking energy: -210.377 Base-Backbone interact. energy: 1.668 local terms energy: -246.184661 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1368.933490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.933490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.533490 (E_RNA) where: Base-Base interactions energy: -857.082 where: short stacking energy: -356.983 Base-Backbone interact. energy: -0.987 local terms energy: -379.465105 where: bonds (distance) C4'-P energy: -74.623 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -83.790 flat angles P-C4'-P energy: -56.828 tors. eta vs tors. theta energy: -104.524 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1344.911826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.911826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.911826 (E_RNA) where: Base-Base interactions energy: -819.390 where: short stacking energy: -357.802 Base-Backbone interact. energy: 1.199 local terms energy: -391.720613 where: bonds (distance) C4'-P energy: -72.361 bonds (distance) P-C4' energy: -78.612 flat angles C4'-P-C4' energy: -85.340 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -109.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1283.076139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.076139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.276139 (E_RNA) where: Base-Base interactions energy: -787.206 where: short stacking energy: -308.063 Base-Backbone interact. energy: -0.382 local terms energy: -358.688400 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1228.012336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.012336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.212336 (E_RNA) where: Base-Base interactions energy: -739.812 where: short stacking energy: -326.245 Base-Backbone interact. energy: 0.569 local terms energy: -351.969727 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -100.398 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1138.082711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.082711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.482711 (E_RNA) where: Base-Base interactions energy: -677.406 where: short stacking energy: -266.734 Base-Backbone interact. energy: -2.749 local terms energy: -328.327992 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: -129.600 (S_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: -1062.900623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.900623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.900623 (E_RNA) where: Base-Base interactions energy: -622.982 where: short stacking energy: -261.333 Base-Backbone interact. energy: 0.217 local terms energy: -305.135601 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -949.935977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.935977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.535977 (E_RNA) where: Base-Base interactions energy: -541.032 where: short stacking energy: -236.919 Base-Backbone interact. energy: -3.460 local terms energy: -274.043608 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -884.662950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.662950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.262950 (E_RNA) where: Base-Base interactions energy: -491.512 where: short stacking energy: -228.061 Base-Backbone interact. energy: 1.833 local terms energy: -272.583655 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -829.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.428142 (E_RNA) where: Base-Base interactions energy: -453.304 where: short stacking energy: -191.654 Base-Backbone interact. energy: -0.170 local terms energy: -242.954104 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -825.251597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.251597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.651597 (E_RNA) where: Base-Base interactions energy: -454.717 where: short stacking energy: -209.529 Base-Backbone interact. energy: -1.451 local terms energy: -248.483487 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -63.024 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1393.405487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.405487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.405487 (E_RNA) where: Base-Base interactions energy: -852.455 where: short stacking energy: -376.583 Base-Backbone interact. energy: -0.643 local terms energy: -405.307225 where: bonds (distance) C4'-P energy: -83.666 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -81.269 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -115.758 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1330.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.831389 (E_RNA) where: Base-Base interactions energy: -813.367 where: short stacking energy: -354.422 Base-Backbone interact. energy: -0.919 local terms energy: -382.545448 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -83.816 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -106.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1239.908396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.908396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.908396 (E_RNA) where: Base-Base interactions energy: -754.406 where: short stacking energy: -328.494 Base-Backbone interact. energy: -0.905 local terms energy: -349.597522 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -64.781 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -84.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1256.629538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.629538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.829538 (E_RNA) where: Base-Base interactions energy: -784.422 where: short stacking energy: -319.702 Base-Backbone interact. energy: 0.777 local terms energy: -336.184698 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -88.493 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1153.697119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.697119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.097119 (E_RNA) where: Base-Base interactions energy: -691.588 where: short stacking energy: -300.657 Base-Backbone interact. energy: -0.928 local terms energy: -331.581039 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: -129.600 (S_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: -1036.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.040386 (E_RNA) where: Base-Base interactions energy: -579.136 where: short stacking energy: -237.405 Base-Backbone interact. energy: -0.822 local terms energy: -321.082406 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -71.947 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -928.752989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.752989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.552989 (E_RNA) where: Base-Base interactions energy: -523.451 where: short stacking energy: -240.603 Base-Backbone interact. energy: -0.162 local terms energy: -271.939500 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -865.582029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.582029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.782029 (E_RNA) where: Base-Base interactions energy: -477.249 where: short stacking energy: -224.388 Base-Backbone interact. energy: 2.511 local terms energy: -263.044877 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -839.195814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.195814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.395814 (E_RNA) where: Base-Base interactions energy: -455.130 where: short stacking energy: -198.968 Base-Backbone interact. energy: -2.542 local terms energy: -262.723574 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -821.583072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.583072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.783072 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -191.699 Base-Backbone interact. energy: 1.461 local terms energy: -244.643340 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1375.588176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.588176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.588176 (E_RNA) where: Base-Base interactions energy: -839.386 where: short stacking energy: -377.100 Base-Backbone interact. energy: -1.277 local terms energy: -399.925141 where: bonds (distance) C4'-P energy: -77.188 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -82.767 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -116.441 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1327.177252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.177252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.777252 (E_RNA) where: Base-Base interactions energy: -824.774 where: short stacking energy: -349.409 Base-Backbone interact. energy: -0.873 local terms energy: -370.129702 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -98.955 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1243.830172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.830172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.030172 (E_RNA) where: Base-Base interactions energy: -726.547 where: short stacking energy: -326.654 Base-Backbone interact. energy: -1.031 local terms energy: -379.451901 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -67.811 tors. eta vs tors. theta energy: -92.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1214.556721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.556721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.756721 (E_RNA) where: Base-Base interactions energy: -734.347 where: short stacking energy: -319.631 Base-Backbone interact. energy: 0.472 local terms energy: -343.881655 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -82.823 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1184.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.402412 (E_RNA) where: Base-Base interactions energy: -709.174 where: short stacking energy: -273.559 Base-Backbone interact. energy: 0.168 local terms energy: -342.396972 where: bonds (distance) C4'-P energy: -74.836 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1040.446007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.446007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.646007 (E_RNA) where: Base-Base interactions energy: -602.310 where: short stacking energy: -254.106 Base-Backbone interact. energy: 1.039 local terms energy: -302.374660 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -930.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.734862 (E_RNA) where: Base-Base interactions energy: -519.636 where: short stacking energy: -232.689 Base-Backbone interact. energy: -2.467 local terms energy: -273.632476 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -889.725623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.725623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.125623 (E_RNA) where: Base-Base interactions energy: -478.462 where: short stacking energy: -216.978 Base-Backbone interact. energy: 5.605 local terms energy: -287.268746 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -70.124 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -847.439833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.439833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.639833 (E_RNA) where: Base-Base interactions energy: -444.092 where: short stacking energy: -195.915 Base-Backbone interact. energy: -2.144 local terms energy: -273.402993 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -826.099735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.099735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.099735 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -164.630 Base-Backbone interact. energy: -1.018 local terms energy: -265.404483 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1395.951781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.951781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.951781 (E_RNA) where: Base-Base interactions energy: -853.572 where: short stacking energy: -379.348 Base-Backbone interact. energy: -1.875 local terms energy: -405.504087 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -78.757 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -120.672 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1327.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.126297 (E_RNA) where: Base-Base interactions energy: -830.823 where: short stacking energy: -357.040 Base-Backbone interact. energy: -0.651 local terms energy: -362.652152 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -73.160 flat angles C4'-P-C4' energy: -75.780 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1267.946204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.946204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.146204 (E_RNA) where: Base-Base interactions energy: -774.553 where: short stacking energy: -332.440 Base-Backbone interact. energy: -0.493 local terms energy: -356.099981 where: bonds (distance) C4'-P energy: -78.437 bonds (distance) P-C4' energy: -78.158 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -85.838 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1227.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.018859 (E_RNA) where: Base-Base interactions energy: -743.694 where: short stacking energy: -316.826 Base-Backbone interact. energy: 0.937 local terms energy: -349.261316 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1170.437493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.437493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.437493 (E_RNA) where: Base-Base interactions energy: -730.744 where: short stacking energy: -295.413 Base-Backbone interact. energy: -0.556 local terms energy: -313.137330 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1106.978344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.978344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.578344 (E_RNA) where: Base-Base interactions energy: -660.453 where: short stacking energy: -297.368 Base-Backbone interact. energy: -0.257 local terms energy: -314.868267 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -920.981614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.981614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.981614 (E_RNA) where: Base-Base interactions energy: -510.290 where: short stacking energy: -208.991 Base-Backbone interact. energy: 1.293 local terms energy: -276.984153 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -76.837 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -882.568572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.568572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.968572 (E_RNA) where: Base-Base interactions energy: -490.558 where: short stacking energy: -216.227 Base-Backbone interact. energy: -1.712 local terms energy: -260.699122 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -908.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.401888 (E_RNA) where: Base-Base interactions energy: -518.968 where: short stacking energy: -222.128 Base-Backbone interact. energy: -2.171 local terms energy: -254.262949 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -859.871373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.871373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.871373 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -212.592 Base-Backbone interact. energy: -1.354 local terms energy: -255.684248 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1406.960140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.960140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.960140 (E_RNA) where: Base-Base interactions energy: -862.258 where: short stacking energy: -400.497 Base-Backbone interact. energy: -0.251 local terms energy: -409.450951 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -85.499 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -121.357 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1385.052344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.052344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.452344 (E_RNA) where: Base-Base interactions energy: -858.878 where: short stacking energy: -363.860 Base-Backbone interact. energy: -2.107 local terms energy: -394.467867 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -72.972 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -101.603 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1262.147440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.147440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.347440 (E_RNA) where: Base-Base interactions energy: -787.171 where: short stacking energy: -332.695 Base-Backbone interact. energy: -3.568 local terms energy: -334.608570 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -85.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1235.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.402698 (E_RNA) where: Base-Base interactions energy: -748.210 where: short stacking energy: -327.839 Base-Backbone interact. energy: -0.930 local terms energy: -351.262855 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -77.266 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1156.389386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.389386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.789386 (E_RNA) where: Base-Base interactions energy: -673.733 where: short stacking energy: -288.522 Base-Backbone interact. energy: -1.797 local terms energy: -351.258938 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: -129.600 (S_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: -1066.284468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.284468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.284468 (E_RNA) where: Base-Base interactions energy: -637.809 where: short stacking energy: -256.927 Base-Backbone interact. energy: 3.592 local terms energy: -297.067831 where: bonds (distance) C4'-P energy: -63.231 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -951.839936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.839936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.639936 (E_RNA) where: Base-Base interactions energy: -527.234 where: short stacking energy: -241.570 Base-Backbone interact. energy: 0.009 local terms energy: -291.414601 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -935.464277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.464277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.264277 (E_RNA) where: Base-Base interactions energy: -542.616 where: short stacking energy: -224.870 Base-Backbone interact. energy: -1.714 local terms energy: -257.933615 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -877.306496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.306496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.506496 (E_RNA) where: Base-Base interactions energy: -468.383 where: short stacking energy: -208.643 Base-Backbone interact. energy: -1.527 local terms energy: -279.596634 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -821.839046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.839046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.239046 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -177.892 Base-Backbone interact. energy: -1.629 local terms energy: -250.351973 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1361.745771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.745771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.545771 (E_RNA) where: Base-Base interactions energy: -837.432 where: short stacking energy: -346.189 Base-Backbone interact. energy: -1.979 local terms energy: -389.134305 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -85.114 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -95.717 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1366.241202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.241202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.441202 (E_RNA) where: Base-Base interactions energy: -828.922 where: short stacking energy: -365.585 Base-Backbone interact. energy: -0.638 local terms energy: -399.881192 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -66.761 tors. eta vs tors. theta energy: -110.142 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1266.151140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.151140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.951140 (E_RNA) where: Base-Base interactions energy: -778.511 where: short stacking energy: -319.490 Base-Backbone interact. energy: -1.464 local terms energy: -352.975880 where: bonds (distance) C4'-P energy: -72.057 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -80.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1202.220168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.220168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.420168 (E_RNA) where: Base-Base interactions energy: -730.113 where: short stacking energy: -318.230 Base-Backbone interact. energy: 0.956 local terms energy: -336.262732 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -93.644 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1162.923520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.923520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.723520 (E_RNA) where: Base-Base interactions energy: -685.909 where: short stacking energy: -296.892 Base-Backbone interact. energy: -1.412 local terms energy: -342.403094 where: bonds (distance) C4'-P energy: -74.074 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1095.976213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.976213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.576213 (E_RNA) where: Base-Base interactions energy: -656.806 where: short stacking energy: -280.149 Base-Backbone interact. energy: -1.975 local terms energy: -305.795853 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -951.771944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.771944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.771944 (E_RNA) where: Base-Base interactions energy: -519.424 where: short stacking energy: -227.242 Base-Backbone interact. energy: -1.849 local terms energy: -295.499519 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -902.692494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.692494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.492494 (E_RNA) where: Base-Base interactions energy: -499.406 where: short stacking energy: -201.460 Base-Backbone interact. energy: 3.522 local terms energy: -273.608486 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -862.134477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.134477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.934477 (E_RNA) where: Base-Base interactions energy: -449.844 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.690 local terms energy: -278.400128 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -806.586241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.586241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.386241 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -191.940 Base-Backbone interact. energy: 2.496 local terms energy: -255.497397 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: -124.200 (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: 109 Temperature: 0.900000 Total energy: -1376.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.423451 (E_RNA) where: Base-Base interactions energy: -864.871 where: short stacking energy: -374.848 Base-Backbone interact. energy: -0.818 local terms energy: -380.734471 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1344.735792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.735792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.535792 (E_RNA) where: Base-Base interactions energy: -810.587 where: short stacking energy: -371.814 Base-Backbone interact. energy: -0.669 local terms energy: -400.279431 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -109.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1244.617238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.617238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.817238 (E_RNA) where: Base-Base interactions energy: -771.035 where: short stacking energy: -312.508 Base-Backbone interact. energy: 4.399 local terms energy: -341.181418 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -88.499 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1214.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.103913 (E_RNA) where: Base-Base interactions energy: -729.697 where: short stacking energy: -331.207 Base-Backbone interact. energy: 0.513 local terms energy: -351.919728 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -70.762 flat angles C4'-P-C4' energy: -73.602 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: -133.200 (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: 109 Temperature: 1.100000 Total energy: -1132.060696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.060696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.060696 (E_RNA) where: Base-Base interactions energy: -688.677 where: short stacking energy: -287.632 Base-Backbone interact. energy: 0.689 local terms energy: -309.073070 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1086.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.949025 (E_RNA) where: Base-Base interactions energy: -669.711 where: short stacking energy: -275.801 Base-Backbone interact. energy: 2.722 local terms energy: -287.959451 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -927.121812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.121812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.121812 (E_RNA) where: Base-Base interactions energy: -489.869 where: short stacking energy: -229.152 Base-Backbone interact. energy: 3.405 local terms energy: -305.658348 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -68.162 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -911.381649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.381649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.381649 (E_RNA) where: Base-Base interactions energy: -513.753 where: short stacking energy: -218.998 Base-Backbone interact. energy: 3.608 local terms energy: -266.237045 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -858.256883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.256883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.056883 (E_RNA) where: Base-Base interactions energy: -482.501 where: short stacking energy: -196.706 Base-Backbone interact. energy: 1.041 local terms energy: -243.596373 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -814.945151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.945151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.545151 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -200.477 Base-Backbone interact. energy: -1.958 local terms energy: -241.001416 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1383.753840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.753840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.353840 (E_RNA) where: Base-Base interactions energy: -863.245 where: short stacking energy: -381.175 Base-Backbone interact. energy: 0.516 local terms energy: -389.624025 where: bonds (distance) C4'-P energy: -69.732 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -106.652 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1348.487301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.487301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.687301 (E_RNA) where: Base-Base interactions energy: -835.644 where: short stacking energy: -356.303 Base-Backbone interact. energy: -0.670 local terms energy: -375.373687 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -72.619 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -108.318 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1231.572830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.572830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.572830 (E_RNA) where: Base-Base interactions energy: -748.334 where: short stacking energy: -300.955 Base-Backbone interact. energy: -0.596 local terms energy: -347.642961 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -78.485 flat angles C4'-P-C4' energy: -72.984 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1237.845680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.845680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.445680 (E_RNA) where: Base-Base interactions energy: -772.068 where: short stacking energy: -347.994 Base-Backbone interact. energy: 0.276 local terms energy: -334.654137 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1136.836079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.836079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.436079 (E_RNA) where: Base-Base interactions energy: -691.348 where: short stacking energy: -286.744 Base-Backbone interact. energy: 1.342 local terms energy: -315.430099 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1121.137585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.137585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.137585 (E_RNA) where: Base-Base interactions energy: -664.965 where: short stacking energy: -271.259 Base-Backbone interact. energy: -1.926 local terms energy: -319.246737 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -55.331 tors. eta vs tors. theta energy: -72.899 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -922.598162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.598162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.198162 (E_RNA) where: Base-Base interactions energy: -490.158 where: short stacking energy: -252.223 Base-Backbone interact. energy: -1.033 local terms energy: -300.006945 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -880.708582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.708582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.708582 (E_RNA) where: Base-Base interactions energy: -483.976 where: short stacking energy: -214.453 Base-Backbone interact. energy: 0.110 local terms energy: -261.842666 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -830.389133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.389133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.189133 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.221 local terms energy: -261.568976 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -837.046906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.046906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.246906 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -192.884 Base-Backbone interact. energy: -0.188 local terms energy: -250.115698 where: bonds (distance) C4'-P energy: -70.469 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1378.741728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.741728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.141728 (E_RNA) where: Base-Base interactions energy: -869.471 where: short stacking energy: -379.657 Base-Backbone interact. energy: 0.349 local terms energy: -380.019323 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -107.496 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1345.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.543659 (E_RNA) where: Base-Base interactions energy: -835.107 where: short stacking energy: -363.908 Base-Backbone interact. energy: -0.715 local terms energy: -376.722337 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -82.903 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -100.326 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1227.781527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.781527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.981527 (E_RNA) where: Base-Base interactions energy: -739.315 where: short stacking energy: -320.060 Base-Backbone interact. energy: -2.153 local terms energy: -349.513026 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -78.782 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1239.170197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.170197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.170197 (E_RNA) where: Base-Base interactions energy: -745.838 where: short stacking energy: -327.539 Base-Backbone interact. energy: -1.274 local terms energy: -357.058522 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -97.107 Dist. restrs. and SS energy: -135.000 (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: 111 Temperature: 1.100000 Total energy: -1123.133991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.133991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.333991 (E_RNA) where: Base-Base interactions energy: -662.875 where: short stacking energy: -269.706 Base-Backbone interact. energy: 0.407 local terms energy: -323.866700 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -70.759 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1116.262718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.262718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.662718 (E_RNA) where: Base-Base interactions energy: -663.990 where: short stacking energy: -291.411 Base-Backbone interact. energy: -1.813 local terms energy: -320.860125 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -74.630 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -944.760725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.760725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.360725 (E_RNA) where: Base-Base interactions energy: -513.410 where: short stacking energy: -248.081 Base-Backbone interact. energy: -1.547 local terms energy: -298.403969 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -69.201 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -871.776260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.776260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.976260 (E_RNA) where: Base-Base interactions energy: -463.813 where: short stacking energy: -208.244 Base-Backbone interact. energy: -1.622 local terms energy: -278.541597 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -858.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.192326 (E_RNA) where: Base-Base interactions energy: -470.787 where: short stacking energy: -194.434 Base-Backbone interact. energy: 0.428 local terms energy: -260.833322 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -844.025927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.025927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.825927 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -203.334 Base-Backbone interact. energy: 1.080 local terms energy: -252.343904 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1374.413754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.413754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.613754 (E_RNA) where: Base-Base interactions energy: -854.074 where: short stacking energy: -378.056 Base-Backbone interact. energy: -0.967 local terms energy: -382.572502 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -74.352 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -108.333 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1334.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.147947 (E_RNA) where: Base-Base interactions energy: -840.566 where: short stacking energy: -347.253 Base-Backbone interact. energy: 3.783 local terms energy: -366.364934 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -70.440 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -100.330 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1274.531496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.531496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.731496 (E_RNA) where: Base-Base interactions energy: -767.473 where: short stacking energy: -335.193 Base-Backbone interact. energy: -2.242 local terms energy: -368.016787 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -77.366 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -94.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1239.475665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.475665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.675665 (E_RNA) where: Base-Base interactions energy: -734.666 where: short stacking energy: -343.902 Base-Backbone interact. energy: 0.744 local terms energy: -377.753609 where: bonds (distance) C4'-P energy: -76.932 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1176.305623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.305623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.305623 (E_RNA) where: Base-Base interactions energy: -714.548 where: short stacking energy: -289.770 Base-Backbone interact. energy: -1.150 local terms energy: -325.607805 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1103.991097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.991097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.791097 (E_RNA) where: Base-Base interactions energy: -649.088 where: short stacking energy: -277.260 Base-Backbone interact. energy: -0.091 local terms energy: -321.611709 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -68.359 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -907.269648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.069648 (E_RNA) where: Base-Base interactions energy: -479.976 where: short stacking energy: -224.204 Base-Backbone interact. energy: 2.409 local terms energy: -305.502344 where: bonds (distance) C4'-P energy: -69.812 bonds (distance) P-C4' energy: -71.497 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -946.189538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.189538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.389538 (E_RNA) where: Base-Base interactions energy: -508.605 where: short stacking energy: -237.578 Base-Backbone interact. energy: -0.906 local terms energy: -308.878681 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -896.440619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.440619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.040619 (E_RNA) where: Base-Base interactions energy: -479.573 where: short stacking energy: -232.406 Base-Backbone interact. energy: 0.159 local terms energy: -285.626366 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -74.395 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -863.915067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.915067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.715067 (E_RNA) where: Base-Base interactions energy: -476.045 where: short stacking energy: -199.584 Base-Backbone interact. energy: -0.728 local terms energy: -253.942278 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1399.966189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.966189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.166189 (E_RNA) where: Base-Base interactions energy: -855.342 where: short stacking energy: -377.156 Base-Backbone interact. energy: -1.243 local terms energy: -406.581085 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -74.738 flat angles C4'-P-C4' energy: -86.513 flat angles P-C4'-P energy: -63.208 tors. eta vs tors. theta energy: -114.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1335.969418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.969418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.769418 (E_RNA) where: Base-Base interactions energy: -827.035 where: short stacking energy: -356.165 Base-Backbone interact. energy: -1.966 local terms energy: -382.768423 where: bonds (distance) C4'-P energy: -76.662 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -89.503 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -98.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1260.665042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.665042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.665042 (E_RNA) where: Base-Base interactions energy: -783.339 where: short stacking energy: -330.516 Base-Backbone interact. energy: -0.392 local terms energy: -341.934353 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -53.575 tors. eta vs tors. theta energy: -90.167 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1225.024880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.024880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.824880 (E_RNA) where: Base-Base interactions energy: -743.971 where: short stacking energy: -328.214 Base-Backbone interact. energy: -2.545 local terms energy: -345.309730 where: bonds (distance) C4'-P energy: -72.389 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: -133.200 (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: 113 Temperature: 1.100000 Total energy: -1187.771560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.771560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.371560 (E_RNA) where: Base-Base interactions energy: -713.113 where: short stacking energy: -295.286 Base-Backbone interact. energy: -1.922 local terms energy: -341.336155 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1119.501311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.501311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.501311 (E_RNA) where: Base-Base interactions energy: -648.247 where: short stacking energy: -268.937 Base-Backbone interact. energy: -0.349 local terms energy: -335.904944 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -929.241617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.241617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.441617 (E_RNA) where: Base-Base interactions energy: -546.995 where: short stacking energy: -237.833 Base-Backbone interact. energy: -0.531 local terms energy: -253.915784 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -889.752834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.752834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.152834 (E_RNA) where: Base-Base interactions energy: -495.408 where: short stacking energy: -215.079 Base-Backbone interact. energy: 1.363 local terms energy: -266.107849 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -879.131030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.131030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.731030 (E_RNA) where: Base-Base interactions energy: -504.654 where: short stacking energy: -211.608 Base-Backbone interact. energy: -2.831 local terms energy: -240.246436 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -845.892271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.892271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.692271 (E_RNA) where: Base-Base interactions energy: -457.710 where: short stacking energy: -207.193 Base-Backbone interact. energy: 0.504 local terms energy: -255.486253 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1402.855332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.855332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.655332 (E_RNA) where: Base-Base interactions energy: -865.085 where: short stacking energy: -384.277 Base-Backbone interact. energy: -1.009 local terms energy: -403.561752 where: bonds (distance) C4'-P energy: -77.488 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -117.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1312.765789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.765789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.365789 (E_RNA) where: Base-Base interactions energy: -809.220 where: short stacking energy: -324.306 Base-Backbone interact. energy: -0.002 local terms energy: -372.143372 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1242.324083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.324083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.924083 (E_RNA) where: Base-Base interactions energy: -768.965 where: short stacking energy: -339.373 Base-Backbone interact. energy: 0.990 local terms energy: -342.948542 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -80.037 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1262.698688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.698688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.898688 (E_RNA) where: Base-Base interactions energy: -796.642 where: short stacking energy: -334.320 Base-Backbone interact. energy: -1.433 local terms energy: -327.824044 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -89.339 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1183.800660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.800660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.400660 (E_RNA) where: Base-Base interactions energy: -712.962 where: short stacking energy: -314.661 Base-Backbone interact. energy: -1.304 local terms energy: -338.134356 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -68.344 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1071.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.116432 (E_RNA) where: Base-Base interactions energy: -644.457 where: short stacking energy: -272.197 Base-Backbone interact. energy: -0.307 local terms energy: -293.352622 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -908.267910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.267910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.467910 (E_RNA) where: Base-Base interactions energy: -485.248 where: short stacking energy: -224.189 Base-Backbone interact. energy: -1.632 local terms energy: -293.588769 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -883.113127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.113127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.113127 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -203.679 Base-Backbone interact. energy: -0.361 local terms energy: -282.211875 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -863.733139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.733139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.533139 (E_RNA) where: Base-Base interactions energy: -464.996 where: short stacking energy: -192.038 Base-Backbone interact. energy: -2.411 local terms energy: -263.126309 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -67.822 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -853.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.231445 (E_RNA) where: Base-Base interactions energy: -482.321 where: short stacking energy: -210.880 Base-Backbone interact. energy: -1.021 local terms energy: -236.889838 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1394.218625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.218625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.218625 (E_RNA) where: Base-Base interactions energy: -871.748 where: short stacking energy: -401.213 Base-Backbone interact. energy: -0.726 local terms energy: -386.744077 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -52.434 tors. eta vs tors. theta energy: -123.469 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1308.801678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.801678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.401678 (E_RNA) where: Base-Base interactions energy: -822.508 where: short stacking energy: -334.619 Base-Backbone interact. energy: 2.452 local terms energy: -357.345371 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -94.438 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1260.445269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.445269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.445269 (E_RNA) where: Base-Base interactions energy: -749.468 where: short stacking energy: -338.367 Base-Backbone interact. energy: -1.201 local terms energy: -374.776335 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -79.911 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -62.025 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1251.628231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.628231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.828231 (E_RNA) where: Base-Base interactions energy: -767.198 where: short stacking energy: -335.221 Base-Backbone interact. energy: -1.746 local terms energy: -345.883985 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -92.622 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1186.302336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.302336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.502336 (E_RNA) where: Base-Base interactions energy: -697.539 where: short stacking energy: -305.990 Base-Backbone interact. energy: -0.399 local terms energy: -351.563389 where: bonds (distance) C4'-P energy: -75.423 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -96.278 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1063.435363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.435363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.635363 (E_RNA) where: Base-Base interactions energy: -627.022 where: short stacking energy: -270.822 Base-Backbone interact. energy: -1.462 local terms energy: -298.151138 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -926.018825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.018825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.618825 (E_RNA) where: Base-Base interactions energy: -514.582 where: short stacking energy: -237.590 Base-Backbone interact. energy: 1.893 local terms energy: -290.929251 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -883.867323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.867323 (E_RNA) where: Base-Base interactions energy: -492.525 where: short stacking energy: -229.648 Base-Backbone interact. energy: -0.092 local terms energy: -256.250087 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -859.177779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.177779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.377779 (E_RNA) where: Base-Base interactions energy: -474.528 where: short stacking energy: -200.489 Base-Backbone interact. energy: 1.038 local terms energy: -248.888367 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -845.134272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.134272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.134272 (E_RNA) where: Base-Base interactions energy: -478.719 where: short stacking energy: -217.232 Base-Backbone interact. energy: 1.340 local terms energy: -241.755677 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1412.555778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.555778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.355778 (E_RNA) where: Base-Base interactions energy: -878.725 where: short stacking energy: -398.732 Base-Backbone interact. energy: -0.967 local terms energy: -399.664284 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -79.708 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -119.307 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1309.801214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.801214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.401214 (E_RNA) where: Base-Base interactions energy: -812.345 where: short stacking energy: -339.941 Base-Backbone interact. energy: -2.698 local terms energy: -363.358045 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -76.192 flat angles C4'-P-C4' energy: -80.439 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -93.518 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1302.763397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.763397 (E_RNA) where: Base-Base interactions energy: -791.560 where: short stacking energy: -352.016 Base-Backbone interact. energy: -1.853 local terms energy: -374.349773 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -62.252 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1253.666072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.666072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.666072 (E_RNA) where: Base-Base interactions energy: -753.733 where: short stacking energy: -326.748 Base-Backbone interact. energy: -0.821 local terms energy: -364.112029 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -78.722 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1197.253661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.253661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.453661 (E_RNA) where: Base-Base interactions energy: -717.475 where: short stacking energy: -311.515 Base-Backbone interact. energy: -0.983 local terms energy: -341.995653 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1079.430603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.430603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.030603 (E_RNA) where: Base-Base interactions energy: -654.068 where: short stacking energy: -258.283 Base-Backbone interact. energy: -1.577 local terms energy: -292.384964 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -907.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.277428 (E_RNA) where: Base-Base interactions energy: -488.708 where: short stacking energy: -230.685 Base-Backbone interact. energy: -3.051 local terms energy: -289.517905 where: bonds (distance) C4'-P energy: -72.723 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -926.283397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.283397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.283397 (E_RNA) where: Base-Base interactions energy: -497.465 where: short stacking energy: -220.869 Base-Backbone interact. energy: -1.053 local terms energy: -292.765542 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -69.522 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -872.608542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.608542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.208542 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -203.406 Base-Backbone interact. energy: -3.062 local terms energy: -270.440787 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -848.152862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.152862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.952862 (E_RNA) where: Base-Base interactions energy: -478.479 where: short stacking energy: -213.954 Base-Backbone interact. energy: 0.183 local terms energy: -236.656831 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1391.746498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.746498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.946498 (E_RNA) where: Base-Base interactions energy: -859.588 where: short stacking energy: -382.922 Base-Backbone interact. energy: -0.003 local terms energy: -395.355644 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -78.103 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -118.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1316.055583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.055583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.655583 (E_RNA) where: Base-Base interactions energy: -813.685 where: short stacking energy: -358.316 Base-Backbone interact. energy: 1.711 local terms energy: -372.681939 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -81.114 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -99.760 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1293.236072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.236072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.436072 (E_RNA) where: Base-Base interactions energy: -800.256 where: short stacking energy: -332.172 Base-Backbone interact. energy: -0.311 local terms energy: -355.868826 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -92.675 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1230.179694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.179694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.379694 (E_RNA) where: Base-Base interactions energy: -771.104 where: short stacking energy: -321.661 Base-Backbone interact. energy: -2.753 local terms energy: -319.522161 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -82.193 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1205.967655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.967655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.767655 (E_RNA) where: Base-Base interactions energy: -733.528 where: short stacking energy: -328.627 Base-Backbone interact. energy: 8.382 local terms energy: -347.621662 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1071.100393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.100393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.900393 (E_RNA) where: Base-Base interactions energy: -640.624 where: short stacking energy: -272.255 Base-Backbone interact. energy: -1.603 local terms energy: -295.673692 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -943.366691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.366691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.566691 (E_RNA) where: Base-Base interactions energy: -526.872 where: short stacking energy: -243.785 Base-Backbone interact. energy: -1.031 local terms energy: -287.664117 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -911.318070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.318070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.918070 (E_RNA) where: Base-Base interactions energy: -512.143 where: short stacking energy: -225.067 Base-Backbone interact. energy: 5.729 local terms energy: -273.504032 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -889.925780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.925780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.525780 (E_RNA) where: Base-Base interactions energy: -479.183 where: short stacking energy: -217.904 Base-Backbone interact. energy: -2.110 local terms energy: -277.233482 where: bonds (distance) C4'-P energy: -69.503 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -840.523306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.523306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.323306 (E_RNA) where: Base-Base interactions energy: -464.427 where: short stacking energy: -208.745 Base-Backbone interact. energy: -1.131 local terms energy: -241.764888 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1391.050088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.050088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.050088 (E_RNA) where: Base-Base interactions energy: -857.000 where: short stacking energy: -386.473 Base-Backbone interact. energy: 1.224 local terms energy: -400.273717 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -75.428 flat angles C4'-P-C4' energy: -88.230 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -113.792 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1335.579514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.579514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.379514 (E_RNA) where: Base-Base interactions energy: -840.128 where: short stacking energy: -367.186 Base-Backbone interact. energy: -1.730 local terms energy: -360.520878 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -74.383 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1332.948611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.948611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.148611 (E_RNA) where: Base-Base interactions energy: -828.772 where: short stacking energy: -357.690 Base-Backbone interact. energy: -0.830 local terms energy: -366.546724 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -109.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1245.726735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.726735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.526735 (E_RNA) where: Base-Base interactions energy: -755.883 where: short stacking energy: -309.013 Base-Backbone interact. energy: -1.059 local terms energy: -355.585041 where: bonds (distance) C4'-P energy: -67.218 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: -133.200 (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: 118 Temperature: 1.100000 Total energy: -1223.510173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.510173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.510173 (E_RNA) where: Base-Base interactions energy: -754.438 where: short stacking energy: -334.472 Base-Backbone interact. energy: 0.221 local terms energy: -334.292788 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -96.085 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1110.677200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.677200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.877200 (E_RNA) where: Base-Base interactions energy: -661.495 where: short stacking energy: -279.904 Base-Backbone interact. energy: -0.893 local terms energy: -311.489056 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -905.404052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.404052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.604052 (E_RNA) where: Base-Base interactions energy: -475.744 where: short stacking energy: -215.577 Base-Backbone interact. energy: -1.193 local terms energy: -300.667718 where: bonds (distance) C4'-P energy: -72.541 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -894.831760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.831760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.231760 (E_RNA) where: Base-Base interactions energy: -498.272 where: short stacking energy: -223.215 Base-Backbone interact. energy: -2.018 local terms energy: -264.941656 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -848.213380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.213380 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -179.600 Base-Backbone interact. energy: -1.475 local terms energy: -265.302890 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -863.330437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.330437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.130437 (E_RNA) where: Base-Base interactions energy: -468.055 where: short stacking energy: -191.610 Base-Backbone interact. energy: -2.678 local terms energy: -259.397821 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1386.560091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.560091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.360091 (E_RNA) where: Base-Base interactions energy: -868.716 where: short stacking energy: -374.584 Base-Backbone interact. energy: -1.082 local terms energy: -383.562766 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -82.237 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -109.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1329.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.568268 (E_RNA) where: Base-Base interactions energy: -807.874 where: short stacking energy: -344.211 Base-Backbone interact. energy: -1.888 local terms energy: -388.805787 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -98.166 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1275.191870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.191870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.791870 (E_RNA) where: Base-Base interactions energy: -783.438 where: short stacking energy: -340.667 Base-Backbone interact. energy: 0.233 local terms energy: -360.586478 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -103.967 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1224.250641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.250641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.250641 (E_RNA) where: Base-Base interactions energy: -750.967 where: short stacking energy: -321.572 Base-Backbone interact. energy: -0.743 local terms energy: -337.541170 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1169.047690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.047690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.847690 (E_RNA) where: Base-Base interactions energy: -704.163 where: short stacking energy: -312.852 Base-Backbone interact. energy: 1.909 local terms energy: -333.593854 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1074.786959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.786959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.586959 (E_RNA) where: Base-Base interactions energy: -619.977 where: short stacking energy: -257.109 Base-Backbone interact. energy: 1.230 local terms energy: -322.840193 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -926.265868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.265868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.265868 (E_RNA) where: Base-Base interactions energy: -504.715 where: short stacking energy: -240.965 Base-Backbone interact. energy: -0.887 local terms energy: -294.663950 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -74.707 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -878.126351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.126351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.726351 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -196.224 Base-Backbone interact. energy: 0.029 local terms energy: -280.804170 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -877.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.897754 (E_RNA) where: Base-Base interactions energy: -499.309 where: short stacking energy: -218.968 Base-Backbone interact. energy: -1.576 local terms energy: -243.012738 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -866.748606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.748606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.148606 (E_RNA) where: Base-Base interactions energy: -478.949 where: short stacking energy: -213.624 Base-Backbone interact. energy: -1.499 local terms energy: -256.700938 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1382.771237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.771237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.771237 (E_RNA) where: Base-Base interactions energy: -842.447 where: short stacking energy: -374.299 Base-Backbone interact. energy: -1.270 local terms energy: -404.054564 where: bonds (distance) C4'-P energy: -80.243 bonds (distance) P-C4' energy: -72.539 flat angles C4'-P-C4' energy: -83.818 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -105.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1348.803349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.803349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.803349 (E_RNA) where: Base-Base interactions energy: -842.058 where: short stacking energy: -359.281 Base-Backbone interact. energy: -0.969 local terms energy: -370.775859 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -88.346 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -95.659 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1287.319689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.319689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.319689 (E_RNA) where: Base-Base interactions energy: -784.959 where: short stacking energy: -325.484 Base-Backbone interact. energy: -0.702 local terms energy: -366.658724 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -94.402 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1254.238347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.238347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.838347 (E_RNA) where: Base-Base interactions energy: -781.311 where: short stacking energy: -326.072 Base-Backbone interact. energy: -2.965 local terms energy: -338.562544 where: bonds (distance) C4'-P energy: -70.951 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -93.993 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1193.566372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.566372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.566372 (E_RNA) where: Base-Base interactions energy: -704.656 where: short stacking energy: -312.785 Base-Backbone interact. energy: -1.181 local terms energy: -352.729956 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -92.053 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1078.259287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.259287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.259287 (E_RNA) where: Base-Base interactions energy: -656.375 where: short stacking energy: -298.135 Base-Backbone interact. energy: 5.872 local terms energy: -292.756786 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -925.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.368767 (E_RNA) where: Base-Base interactions energy: -499.602 where: short stacking energy: -222.629 Base-Backbone interact. energy: -1.189 local terms energy: -287.577025 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -866.100554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.100554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.500554 (E_RNA) where: Base-Base interactions energy: -456.721 where: short stacking energy: -201.819 Base-Backbone interact. energy: 1.275 local terms energy: -281.055003 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -891.831306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.831306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.431306 (E_RNA) where: Base-Base interactions energy: -466.416 where: short stacking energy: -229.023 Base-Backbone interact. energy: 0.857 local terms energy: -294.872962 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -832.283320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.283320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.283320 (E_RNA) where: Base-Base interactions energy: -469.850 where: short stacking energy: -208.361 Base-Backbone interact. energy: 0.267 local terms energy: -227.701016 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1365.964215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.964215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.964215 (E_RNA) where: Base-Base interactions energy: -841.565 where: short stacking energy: -374.114 Base-Backbone interact. energy: -0.271 local terms energy: -389.128102 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -81.269 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1361.074361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.074361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.074361 (E_RNA) where: Base-Base interactions energy: -856.144 where: short stacking energy: -367.108 Base-Backbone interact. energy: -3.244 local terms energy: -366.685755 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -80.647 flat angles P-C4'-P energy: -64.048 tors. eta vs tors. theta energy: -98.778 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1270.531580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.531580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.531580 (E_RNA) where: Base-Base interactions energy: -786.507 where: short stacking energy: -322.704 Base-Backbone interact. energy: -3.023 local terms energy: -355.000943 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -77.400 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -91.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1258.787082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.787082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.987082 (E_RNA) where: Base-Base interactions energy: -759.407 where: short stacking energy: -324.236 Base-Backbone interact. energy: -0.696 local terms energy: -361.884589 where: bonds (distance) C4'-P energy: -73.102 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -75.942 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -96.298 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1192.918865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.918865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.918865 (E_RNA) where: Base-Base interactions energy: -719.782 where: short stacking energy: -295.936 Base-Backbone interact. energy: -2.902 local terms energy: -335.234355 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1071.205246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.205246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.205246 (E_RNA) where: Base-Base interactions energy: -634.492 where: short stacking energy: -263.124 Base-Backbone interact. energy: -2.524 local terms energy: -299.189932 where: bonds (distance) C4'-P energy: -70.456 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -931.259490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.259490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.459490 (E_RNA) where: Base-Base interactions energy: -519.279 where: short stacking energy: -247.834 Base-Backbone interact. energy: -1.287 local terms energy: -282.893803 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -902.825799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.825799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.825799 (E_RNA) where: Base-Base interactions energy: -483.083 where: short stacking energy: -220.882 Base-Backbone interact. energy: 0.530 local terms energy: -285.272451 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -845.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.983589 (E_RNA) where: Base-Base interactions energy: -473.083 where: short stacking energy: -232.967 Base-Backbone interact. energy: -1.359 local terms energy: -243.541307 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -846.088326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.088326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.688326 (E_RNA) where: Base-Base interactions energy: -449.515 where: short stacking energy: -197.728 Base-Backbone interact. energy: -0.661 local terms energy: -264.512505 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -73.214 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1364.980877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.980877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.180877 (E_RNA) where: Base-Base interactions energy: -840.634 where: short stacking energy: -371.496 Base-Backbone interact. energy: 0.999 local terms energy: -388.545583 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -84.295 flat angles P-C4'-P energy: -63.346 tors. eta vs tors. theta energy: -109.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1339.729058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.729058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.929058 (E_RNA) where: Base-Base interactions energy: -837.127 where: short stacking energy: -357.773 Base-Backbone interact. energy: -0.797 local terms energy: -365.005602 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -94.350 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1296.512577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.712577 (E_RNA) where: Base-Base interactions energy: -806.222 where: short stacking energy: -343.179 Base-Backbone interact. energy: 0.523 local terms energy: -363.013938 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -78.872 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -97.915 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1207.892348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.892348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.892348 (E_RNA) where: Base-Base interactions energy: -736.421 where: short stacking energy: -312.848 Base-Backbone interact. energy: 0.231 local terms energy: -336.701620 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -69.692 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1181.555959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.555959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.355959 (E_RNA) where: Base-Base interactions energy: -707.921 where: short stacking energy: -288.242 Base-Backbone interact. energy: -2.239 local terms energy: -338.195605 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -78.962 flat angles C4'-P-C4' energy: -72.934 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1113.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.699384 (E_RNA) where: Base-Base interactions energy: -642.755 where: short stacking energy: -291.547 Base-Backbone interact. energy: 0.325 local terms energy: -336.269019 where: bonds (distance) C4'-P energy: -69.810 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -940.371197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.371197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.171197 (E_RNA) where: Base-Base interactions energy: -525.122 where: short stacking energy: -248.961 Base-Backbone interact. energy: -1.733 local terms energy: -280.316570 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -885.210706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.210706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.210706 (E_RNA) where: Base-Base interactions energy: -476.674 where: short stacking energy: -219.910 Base-Backbone interact. energy: -1.471 local terms energy: -272.065114 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -881.454798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.454798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.854798 (E_RNA) where: Base-Base interactions energy: -475.448 where: short stacking energy: -206.532 Base-Backbone interact. energy: -2.649 local terms energy: -273.757487 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -882.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.407484 (E_RNA) where: Base-Base interactions energy: -471.084 where: short stacking energy: -227.120 Base-Backbone interact. energy: -1.442 local terms energy: -281.881478 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1372.764830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.964830 (E_RNA) where: Base-Base interactions energy: -835.380 where: short stacking energy: -376.786 Base-Backbone interact. energy: -0.759 local terms energy: -399.825580 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -81.340 flat angles C4'-P-C4' energy: -81.376 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -112.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1327.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.379455 (E_RNA) where: Base-Base interactions energy: -825.372 where: short stacking energy: -355.493 Base-Backbone interact. energy: 1.095 local terms energy: -366.102073 where: bonds (distance) C4'-P energy: -68.253 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -100.141 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1278.151985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.151985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.751985 (E_RNA) where: Base-Base interactions energy: -793.028 where: short stacking energy: -339.384 Base-Backbone interact. energy: -0.751 local terms energy: -352.973754 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -97.242 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1240.456994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.456994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.456994 (E_RNA) where: Base-Base interactions energy: -749.075 where: short stacking energy: -315.480 Base-Backbone interact. energy: -0.089 local terms energy: -356.293431 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -81.417 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -90.083 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1189.124272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.124272 (E_RNA) where: Base-Base interactions energy: -707.828 where: short stacking energy: -317.576 Base-Backbone interact. energy: -2.234 local terms energy: -344.061521 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -75.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1097.841110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.841110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.641110 (E_RNA) where: Base-Base interactions energy: -636.111 where: short stacking energy: -269.935 Base-Backbone interact. energy: 7.757 local terms energy: -336.287142 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -69.281 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -981.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.655766 (E_RNA) where: Base-Base interactions energy: -551.483 where: short stacking energy: -228.099 Base-Backbone interact. energy: 1.608 local terms energy: -294.780302 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -903.596999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.596999 (E_RNA) where: Base-Base interactions energy: -493.748 where: short stacking energy: -206.275 Base-Backbone interact. energy: 1.463 local terms energy: -276.311904 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -845.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.875034 (E_RNA) where: Base-Base interactions energy: -467.773 where: short stacking energy: -202.093 Base-Backbone interact. energy: -1.207 local terms energy: -241.895067 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -822.524714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.524714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.924714 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -185.475 Base-Backbone interact. energy: -0.452 local terms energy: -256.439934 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1380.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.042900 (E_RNA) where: Base-Base interactions energy: -845.101 where: short stacking energy: -365.785 Base-Backbone interact. energy: -2.596 local terms energy: -397.345787 where: bonds (distance) C4'-P energy: -74.221 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -88.482 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -103.509 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1312.695551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.695551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.695551 (E_RNA) where: Base-Base interactions energy: -818.531 where: short stacking energy: -351.746 Base-Backbone interact. energy: -2.429 local terms energy: -356.735169 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -75.845 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -94.734 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1270.584082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.584082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.184082 (E_RNA) where: Base-Base interactions energy: -784.055 where: short stacking energy: -330.248 Base-Backbone interact. energy: 1.934 local terms energy: -357.063048 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -71.941 flat angles C4'-P-C4' energy: -74.855 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -96.934 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1234.241454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.241454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.041454 (E_RNA) where: Base-Base interactions energy: -755.552 where: short stacking energy: -329.972 Base-Backbone interact. energy: 2.329 local terms energy: -347.818988 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -98.219 Dist. restrs. and SS energy: -133.200 (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: 124 Temperature: 1.100000 Total energy: -1216.981040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.981040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.981040 (E_RNA) where: Base-Base interactions energy: -736.070 where: short stacking energy: -306.874 Base-Backbone interact. energy: 1.668 local terms energy: -347.579631 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -80.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1088.045254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.045254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.045254 (E_RNA) where: Base-Base interactions energy: -630.879 where: short stacking energy: -291.159 Base-Backbone interact. energy: -0.526 local terms energy: -321.640191 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -67.000 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -935.810257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.810257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.610257 (E_RNA) where: Base-Base interactions energy: -495.362 where: short stacking energy: -237.277 Base-Backbone interact. energy: -1.335 local terms energy: -305.912529 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -887.285355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.285355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.085355 (E_RNA) where: Base-Base interactions energy: -481.266 where: short stacking energy: -220.272 Base-Backbone interact. energy: -0.964 local terms energy: -271.855051 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -844.503562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.503562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.703562 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -211.386 Base-Backbone interact. energy: -0.679 local terms energy: -251.096570 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -843.184504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.184504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.784504 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -209.754 Base-Backbone interact. energy: -4.120 local terms energy: -251.727881 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -67.773 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1370.795060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.795060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.995060 (E_RNA) where: Base-Base interactions energy: -823.511 where: short stacking energy: -367.529 Base-Backbone interact. energy: -1.331 local terms energy: -409.152657 where: bonds (distance) C4'-P energy: -78.553 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -85.342 flat angles P-C4'-P energy: -61.087 tors. eta vs tors. theta energy: -115.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1346.242909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.242909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.242909 (E_RNA) where: Base-Base interactions energy: -820.458 where: short stacking energy: -359.682 Base-Backbone interact. energy: -0.777 local terms energy: -390.008087 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -78.150 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -101.539 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1302.476287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.476287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.876287 (E_RNA) where: Base-Base interactions energy: -778.753 where: short stacking energy: -331.588 Base-Backbone interact. energy: -0.708 local terms energy: -393.414806 where: bonds (distance) C4'-P energy: -81.062 bonds (distance) P-C4' energy: -82.091 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -98.913 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1256.276145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.276145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.476145 (E_RNA) where: Base-Base interactions energy: -779.257 where: short stacking energy: -350.344 Base-Backbone interact. energy: -0.844 local terms energy: -339.374358 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1217.219555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.219555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.819555 (E_RNA) where: Base-Base interactions energy: -730.382 where: short stacking energy: -326.980 Base-Backbone interact. energy: 0.826 local terms energy: -356.263999 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -96.054 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1085.982536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.982536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.982536 (E_RNA) where: Base-Base interactions energy: -632.847 where: short stacking energy: -276.542 Base-Backbone interact. energy: -0.644 local terms energy: -317.491268 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -921.841157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.841157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.441157 (E_RNA) where: Base-Base interactions energy: -509.675 where: short stacking energy: -224.731 Base-Backbone interact. energy: -1.902 local terms energy: -278.864408 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -855.324122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.324122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.524122 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -214.734 Base-Backbone interact. energy: 2.186 local terms energy: -251.163819 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -848.393665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.393665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.393665 (E_RNA) where: Base-Base interactions energy: -454.721 where: short stacking energy: -197.906 Base-Backbone interact. energy: -1.573 local terms energy: -257.099898 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -72.875 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: -135.000 (S_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: 125 Temperature: 1.350000 Total energy: -821.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.186022 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -198.282 Base-Backbone interact. energy: -2.207 local terms energy: -246.676167 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1365.655355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.655355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.655355 (E_RNA) where: Base-Base interactions energy: -840.944 where: short stacking energy: -354.425 Base-Backbone interact. energy: -1.034 local terms energy: -388.676971 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -78.540 flat angles C4'-P-C4' energy: -80.265 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1369.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.233620 (E_RNA) where: Base-Base interactions energy: -841.718 where: short stacking energy: -364.261 Base-Backbone interact. energy: -0.935 local terms energy: -391.580479 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -75.217 flat angles P-C4'-P energy: -63.310 tors. eta vs tors. theta energy: -111.222 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1306.586697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.586697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.786697 (E_RNA) where: Base-Base interactions energy: -811.431 where: short stacking energy: -351.977 Base-Backbone interact. energy: -0.417 local terms energy: -366.938240 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -103.259 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1266.312484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.312484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.512484 (E_RNA) where: Base-Base interactions energy: -774.367 where: short stacking energy: -353.534 Base-Backbone interact. energy: -2.322 local terms energy: -352.823695 where: bonds (distance) C4'-P energy: -60.321 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: -136.800 (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: 126 Temperature: 1.100000 Total energy: -1132.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.754067 (E_RNA) where: Base-Base interactions energy: -666.260 where: short stacking energy: -300.721 Base-Backbone interact. energy: -2.079 local terms energy: -329.415668 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1156.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.361545 (E_RNA) where: Base-Base interactions energy: -675.927 where: short stacking energy: -295.086 Base-Backbone interact. energy: -1.500 local terms energy: -345.934863 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -87.030 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -910.886451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.886451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.886451 (E_RNA) where: Base-Base interactions energy: -479.022 where: short stacking energy: -213.259 Base-Backbone interact. energy: -1.373 local terms energy: -295.491315 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -878.901277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.901277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.101277 (E_RNA) where: Base-Base interactions energy: -480.355 where: short stacking energy: -227.721 Base-Backbone interact. energy: 1.085 local terms energy: -271.831606 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -873.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.520397 (E_RNA) where: Base-Base interactions energy: -487.382 where: short stacking energy: -218.088 Base-Backbone interact. energy: -0.661 local terms energy: -250.476917 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.350000 Total energy: -833.798741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.798741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798741 (E_RNA) where: Base-Base interactions energy: -465.592 where: short stacking energy: -203.801 Base-Backbone interact. energy: -0.978 local terms energy: -232.228810 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1384.552415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.552415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.752415 (E_RNA) where: Base-Base interactions energy: -859.664 where: short stacking energy: -373.301 Base-Backbone interact. energy: -3.107 local terms energy: -384.981644 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -109.395 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1345.483343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.483343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.283343 (E_RNA) where: Base-Base interactions energy: -820.031 where: short stacking energy: -371.330 Base-Backbone interact. energy: 0.848 local terms energy: -393.100355 where: bonds (distance) C4'-P energy: -68.272 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -61.392 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1301.606472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.606472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.006472 (E_RNA) where: Base-Base interactions energy: -791.188 where: short stacking energy: -347.092 Base-Backbone interact. energy: -1.833 local terms energy: -378.985214 where: bonds (distance) C4'-P energy: -69.520 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -77.669 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -104.099 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1237.811344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.811344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.811344 (E_RNA) where: Base-Base interactions energy: -758.185 where: short stacking energy: -338.093 Base-Backbone interact. energy: -1.945 local terms energy: -342.681219 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: -135.000 (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: 127 Temperature: 1.100000 Total energy: -1105.789786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.789786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.389786 (E_RNA) where: Base-Base interactions energy: -665.220 where: short stacking energy: -292.469 Base-Backbone interact. energy: 0.147 local terms energy: -309.316690 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1137.963524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.963524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.163524 (E_RNA) where: Base-Base interactions energy: -677.026 where: short stacking energy: -289.066 Base-Backbone interact. energy: 2.653 local terms energy: -326.790588 where: bonds (distance) C4'-P energy: -62.081 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -917.068654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.068654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.668654 (E_RNA) where: Base-Base interactions energy: -504.072 where: short stacking energy: -226.916 Base-Backbone interact. energy: 5.743 local terms energy: -287.339763 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -858.979015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.979015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.979015 (E_RNA) where: Base-Base interactions energy: -467.643 where: short stacking energy: -192.303 Base-Backbone interact. energy: -2.659 local terms energy: -262.676498 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -857.351568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.751568 (E_RNA) where: Base-Base interactions energy: -464.184 where: short stacking energy: -201.325 Base-Backbone interact. energy: 2.709 local terms energy: -266.276593 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -71.112 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -826.175582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.175582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.775582 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -187.443 Base-Backbone interact. energy: -1.212 local terms energy: -256.961250 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -68.610 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1390.685671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.685671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.685671 (E_RNA) where: Base-Base interactions energy: -860.438 where: short stacking energy: -373.747 Base-Backbone interact. energy: -1.405 local terms energy: -393.842056 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -85.568 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -111.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1343.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.600252 (E_RNA) where: Base-Base interactions energy: -843.427 where: short stacking energy: -353.168 Base-Backbone interact. energy: -1.934 local terms energy: -365.239688 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1286.790469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.790469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.390469 (E_RNA) where: Base-Base interactions energy: -782.624 where: short stacking energy: -350.277 Base-Backbone interact. energy: -0.942 local terms energy: -371.824770 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -105.361 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1210.828770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.828770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.028770 (E_RNA) where: Base-Base interactions energy: -742.792 where: short stacking energy: -315.686 Base-Backbone interact. energy: 1.656 local terms energy: -332.893193 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1182.426625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.426625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.226625 (E_RNA) where: Base-Base interactions energy: -725.865 where: short stacking energy: -309.839 Base-Backbone interact. energy: 1.731 local terms energy: -325.093022 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1093.645272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.645272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.845272 (E_RNA) where: Base-Base interactions energy: -648.705 where: short stacking energy: -268.163 Base-Backbone interact. energy: -2.121 local terms energy: -306.018996 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -70.188 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -925.474277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.474277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.674277 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -232.685 Base-Backbone interact. energy: -0.125 local terms energy: -286.850863 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -69.795 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -869.578613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.578613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.578613 (E_RNA) where: Base-Base interactions energy: -467.619 where: short stacking energy: -210.161 Base-Backbone interact. energy: -0.331 local terms energy: -275.629237 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -860.672587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.472587 (E_RNA) where: Base-Base interactions energy: -464.617 where: short stacking energy: -203.245 Base-Backbone interact. energy: 0.184 local terms energy: -263.040497 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -845.418135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.418135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.418135 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -211.434 Base-Backbone interact. energy: -0.001 local terms energy: -264.250127 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1382.679468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.679468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.879468 (E_RNA) where: Base-Base interactions energy: -851.870 where: short stacking energy: -361.548 Base-Backbone interact. energy: -2.075 local terms energy: -391.934167 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -68.315 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -68.354 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1383.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.559877 (E_RNA) where: Base-Base interactions energy: -861.944 where: short stacking energy: -374.148 Base-Backbone interact. energy: -0.881 local terms energy: -387.734308 where: bonds (distance) C4'-P energy: -69.024 bonds (distance) P-C4' energy: -73.982 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -60.323 tors. eta vs tors. theta energy: -110.841 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1256.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.545625 (E_RNA) where: Base-Base interactions energy: -779.324 where: short stacking energy: -321.618 Base-Backbone interact. energy: 2.885 local terms energy: -349.107015 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -85.320 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1209.045441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.045441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.045441 (E_RNA) where: Base-Base interactions energy: -728.491 where: short stacking energy: -308.730 Base-Backbone interact. energy: 0.103 local terms energy: -345.657715 where: bonds (distance) C4'-P energy: -72.059 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -88.084 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1209.476249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.476249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.876249 (E_RNA) where: Base-Base interactions energy: -736.884 where: short stacking energy: -312.205 Base-Backbone interact. energy: -1.815 local terms energy: -341.177174 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -91.094 Dist. restrs. and SS energy: -129.600 (S_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: -1140.059756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.059756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.859756 (E_RNA) where: Base-Base interactions energy: -696.658 where: short stacking energy: -280.787 Base-Backbone interact. energy: 5.411 local terms energy: -315.613077 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -919.728254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.728254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.528254 (E_RNA) where: Base-Base interactions energy: -501.859 where: short stacking energy: -234.019 Base-Backbone interact. energy: -0.154 local terms energy: -284.515224 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -891.358567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.358567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.358567 (E_RNA) where: Base-Base interactions energy: -484.861 where: short stacking energy: -227.580 Base-Backbone interact. energy: 0.518 local terms energy: -272.015551 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -837.670219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.670219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.670219 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -180.941 Base-Backbone interact. energy: -0.659 local terms energy: -268.016131 where: bonds (distance) C4'-P energy: -69.014 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -849.645282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.645282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.245282 (E_RNA) where: Base-Base interactions energy: -467.800 where: short stacking energy: -200.159 Base-Backbone interact. energy: -1.327 local terms energy: -249.118817 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1397.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.002697 (E_RNA) where: Base-Base interactions energy: -881.054 where: short stacking energy: -351.016 Base-Backbone interact. energy: 0.318 local terms energy: -383.266493 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -85.218 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -104.270 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1344.110808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.310808 (E_RNA) where: Base-Base interactions energy: -832.449 where: short stacking energy: -367.356 Base-Backbone interact. energy: -1.863 local terms energy: -372.998211 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -82.127 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -111.853 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1293.078939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.878939 (E_RNA) where: Base-Base interactions energy: -798.378 where: short stacking energy: -357.917 Base-Backbone interact. energy: -1.102 local terms energy: -360.398221 where: bonds (distance) C4'-P energy: -70.732 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -96.402 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1226.111146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.111146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.911146 (E_RNA) where: Base-Base interactions energy: -753.285 where: short stacking energy: -324.185 Base-Backbone interact. energy: 3.086 local terms energy: -342.712445 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -72.370 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -86.226 Dist. restrs. and SS energy: -133.200 (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: 130 Temperature: 1.100000 Total energy: -1211.635111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.635111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.835111 (E_RNA) where: Base-Base interactions energy: -742.076 where: short stacking energy: -299.749 Base-Backbone interact. energy: -0.808 local terms energy: -331.950713 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -74.289 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -78.218 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1106.247917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.247917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.247917 (E_RNA) where: Base-Base interactions energy: -649.542 where: short stacking energy: -280.116 Base-Backbone interact. energy: -0.759 local terms energy: -320.947226 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -72.552 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -69.387 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -913.319135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.319135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.319135 (E_RNA) where: Base-Base interactions energy: -514.191 where: short stacking energy: -236.043 Base-Backbone interact. energy: -2.992 local terms energy: -261.135605 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -885.042777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.042777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.042777 (E_RNA) where: Base-Base interactions energy: -488.269 where: short stacking energy: -213.058 Base-Backbone interact. energy: -0.268 local terms energy: -261.505569 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -875.465918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.465918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.465918 (E_RNA) where: Base-Base interactions energy: -480.598 where: short stacking energy: -205.979 Base-Backbone interact. energy: -0.853 local terms energy: -259.015375 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -859.643179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.643179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.443179 (E_RNA) where: Base-Base interactions energy: -479.582 where: short stacking energy: -201.267 Base-Backbone interact. energy: -1.118 local terms energy: -245.743056 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1386.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.352549 (E_RNA) where: Base-Base interactions energy: -864.834 where: short stacking energy: -361.681 Base-Backbone interact. energy: -3.367 local terms energy: -381.151535 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -79.608 flat angles P-C4'-P energy: -58.123 tors. eta vs tors. theta energy: -107.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1313.632795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.632795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.832795 (E_RNA) where: Base-Base interactions energy: -799.060 where: short stacking energy: -367.321 Base-Backbone interact. energy: -1.212 local terms energy: -376.559925 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -81.338 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -112.387 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 1.000000 Total energy: -1302.036640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.036640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.836640 (E_RNA) where: Base-Base interactions energy: -800.658 where: short stacking energy: -346.112 Base-Backbone interact. energy: -1.373 local terms energy: -366.805051 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -81.732 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -107.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1251.637936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.637936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.437936 (E_RNA) where: Base-Base interactions energy: -768.841 where: short stacking energy: -322.288 Base-Backbone interact. energy: -0.460 local terms energy: -349.137677 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -88.120 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1219.890311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.890311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.690311 (E_RNA) where: Base-Base interactions energy: -756.466 where: short stacking energy: -324.191 Base-Backbone interact. energy: -0.635 local terms energy: -338.589707 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -87.692 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1097.548130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.548130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.548130 (E_RNA) where: Base-Base interactions energy: -652.633 where: short stacking energy: -275.731 Base-Backbone interact. energy: 1.063 local terms energy: -310.977928 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -921.262814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.262814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.462814 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -238.451 Base-Backbone interact. energy: -1.076 local terms energy: -300.578102 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -906.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.367838 (E_RNA) where: Base-Base interactions energy: -482.516 where: short stacking energy: -215.507 Base-Backbone interact. energy: -2.545 local terms energy: -284.306874 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -866.514301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.514301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.114301 (E_RNA) where: Base-Base interactions energy: -470.913 where: short stacking energy: -221.213 Base-Backbone interact. energy: -2.189 local terms energy: -262.012255 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -835.812027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.812027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.812027 (E_RNA) where: Base-Base interactions energy: -461.017 where: short stacking energy: -206.756 Base-Backbone interact. energy: 1.045 local terms energy: -240.840296 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1394.959692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.959692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.159692 (E_RNA) where: Base-Base interactions energy: -884.302 where: short stacking energy: -370.892 Base-Backbone interact. energy: 2.750 local terms energy: -376.607562 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -80.690 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -101.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1305.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.990299 (E_RNA) where: Base-Base interactions energy: -789.369 where: short stacking energy: -350.916 Base-Backbone interact. energy: -0.657 local terms energy: -378.964192 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -78.518 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -106.442 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 1.000000 Total energy: -1338.132978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.132978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.932978 (E_RNA) where: Base-Base interactions energy: -810.109 where: short stacking energy: -347.784 Base-Backbone interact. energy: -0.932 local terms energy: -393.892565 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -78.676 flat angles C4'-P-C4' energy: -85.232 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -115.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1235.364991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.364991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.564991 (E_RNA) where: Base-Base interactions energy: -752.919 where: short stacking energy: -309.419 Base-Backbone interact. energy: -1.559 local terms energy: -344.086979 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -76.920 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -87.269 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1215.098843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.098843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.498843 (E_RNA) where: Base-Base interactions energy: -743.000 where: short stacking energy: -322.671 Base-Backbone interact. energy: -0.858 local terms energy: -341.641384 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -91.771 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1095.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.112219 (E_RNA) where: Base-Base interactions energy: -647.343 where: short stacking energy: -262.152 Base-Backbone interact. energy: 0.078 local terms energy: -312.847789 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -911.439716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.439716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.039716 (E_RNA) where: Base-Base interactions energy: -493.639 where: short stacking energy: -232.848 Base-Backbone interact. energy: -0.383 local terms energy: -286.017368 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -895.689686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.689686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289686 (E_RNA) where: Base-Base interactions energy: -488.982 where: short stacking energy: -222.251 Base-Backbone interact. energy: 0.849 local terms energy: -276.157080 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -859.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.527004 (E_RNA) where: Base-Base interactions energy: -476.622 where: short stacking energy: -211.530 Base-Backbone interact. energy: 0.933 local terms energy: -250.838194 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -853.658464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.658464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.258464 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -198.338 Base-Backbone interact. energy: -2.506 local terms energy: -255.613935 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1411.420803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.420803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.420803 (E_RNA) where: Base-Base interactions energy: -888.123 where: short stacking energy: -369.876 Base-Backbone interact. energy: -0.722 local terms energy: -387.575427 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -76.571 flat angles C4'-P-C4' energy: -81.555 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -105.159 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1362.704680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.704680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.704680 (E_RNA) where: Base-Base interactions energy: -840.878 where: short stacking energy: -368.152 Base-Backbone interact. energy: 1.134 local terms energy: -387.961165 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -79.980 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -113.558 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1292.438919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.638919 (E_RNA) where: Base-Base interactions energy: -776.162 where: short stacking energy: -358.233 Base-Backbone interact. energy: 1.556 local terms energy: -381.033307 where: bonds (distance) C4'-P energy: -74.764 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -108.470 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1193.317758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.317758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.117758 (E_RNA) where: Base-Base interactions energy: -726.085 where: short stacking energy: -317.508 Base-Backbone interact. energy: -1.773 local terms energy: -332.259508 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -99.253 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1200.037764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.037764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.037764 (E_RNA) where: Base-Base interactions energy: -745.766 where: short stacking energy: -330.006 Base-Backbone interact. energy: -1.422 local terms energy: -326.849235 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1079.412883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.412883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.612883 (E_RNA) where: Base-Base interactions energy: -662.248 where: short stacking energy: -269.688 Base-Backbone interact. energy: -1.648 local terms energy: -278.716804 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -927.695048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.695048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.895048 (E_RNA) where: Base-Base interactions energy: -543.882 where: short stacking energy: -220.954 Base-Backbone interact. energy: -0.760 local terms energy: -246.252946 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -871.925416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.925416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.725416 (E_RNA) where: Base-Base interactions energy: -484.028 where: short stacking energy: -206.592 Base-Backbone interact. energy: -1.598 local terms energy: -253.099022 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -878.193819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.193819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.993819 (E_RNA) where: Base-Base interactions energy: -480.141 where: short stacking energy: -234.586 Base-Backbone interact. energy: 3.463 local terms energy: -268.315558 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -857.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.288914 (E_RNA) where: Base-Base interactions energy: -464.192 where: short stacking energy: -199.537 Base-Backbone interact. energy: -0.982 local terms energy: -261.115176 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1422.115103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.115103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.315103 (E_RNA) where: Base-Base interactions energy: -896.167 where: short stacking energy: -372.398 Base-Backbone interact. energy: -1.207 local terms energy: -387.941363 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -85.323 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -108.488 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1368.609705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.609705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.609705 (E_RNA) where: Base-Base interactions energy: -835.604 where: short stacking energy: -377.185 Base-Backbone interact. energy: -2.443 local terms energy: -395.562858 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -82.367 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -104.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1300.908354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.908354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.908354 (E_RNA) where: Base-Base interactions energy: -784.151 where: short stacking energy: -348.508 Base-Backbone interact. energy: -1.770 local terms energy: -379.987662 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -63.158 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1226.606583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.606583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.606583 (E_RNA) where: Base-Base interactions energy: -748.288 where: short stacking energy: -302.195 Base-Backbone interact. energy: -3.940 local terms energy: -339.378798 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1218.117228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.117228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.517228 (E_RNA) where: Base-Base interactions energy: -740.896 where: short stacking energy: -311.443 Base-Backbone interact. energy: 0.348 local terms energy: -347.969200 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -72.705 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -84.412 Dist. restrs. and SS energy: -129.600 (S_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: -1117.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.134842 (E_RNA) where: Base-Base interactions energy: -666.995 where: short stacking energy: -291.774 Base-Backbone interact. energy: 1.649 local terms energy: -320.788053 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -56.155 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -912.619849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.619849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.219849 (E_RNA) where: Base-Base interactions energy: -487.412 where: short stacking energy: -234.299 Base-Backbone interact. energy: -1.653 local terms energy: -292.154906 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -880.211446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.211446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.011446 (E_RNA) where: Base-Base interactions energy: -479.862 where: short stacking energy: -222.566 Base-Backbone interact. energy: 0.671 local terms energy: -267.821048 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -868.484128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.484128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.484128 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -214.979 Base-Backbone interact. energy: 4.834 local terms energy: -261.909987 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -836.552600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.552600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.152600 (E_RNA) where: Base-Base interactions energy: -463.178 where: short stacking energy: -213.705 Base-Backbone interact. energy: 0.259 local terms energy: -242.233803 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1421.136223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.136223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.336223 (E_RNA) where: Base-Base interactions energy: -909.366 where: short stacking energy: -377.791 Base-Backbone interact. energy: 0.753 local terms energy: -375.722450 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -107.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1349.823969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.823969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.823969 (E_RNA) where: Base-Base interactions energy: -823.164 where: short stacking energy: -356.093 Base-Backbone interact. energy: -1.031 local terms energy: -390.628894 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -74.261 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -107.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1278.037391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.037391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.037391 (E_RNA) where: Base-Base interactions energy: -782.980 where: short stacking energy: -362.179 Base-Backbone interact. energy: -2.267 local terms energy: -357.790144 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -68.523 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1207.413831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.013831 (E_RNA) where: Base-Base interactions energy: -719.059 where: short stacking energy: -314.171 Base-Backbone interact. energy: -1.243 local terms energy: -355.712046 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -80.589 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1203.048623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.048623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.248623 (E_RNA) where: Base-Base interactions energy: -750.560 where: short stacking energy: -306.529 Base-Backbone interact. energy: -0.769 local terms energy: -314.919118 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1107.107681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.107681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.907681 (E_RNA) where: Base-Base interactions energy: -659.209 where: short stacking energy: -261.794 Base-Backbone interact. energy: -1.857 local terms energy: -312.841996 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -76.939 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -935.997831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.997831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.997831 (E_RNA) where: Base-Base interactions energy: -491.869 where: short stacking energy: -233.539 Base-Backbone interact. energy: -0.901 local terms energy: -308.228259 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -75.676 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -868.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.806244 (E_RNA) where: Base-Base interactions energy: -478.829 where: short stacking energy: -215.053 Base-Backbone interact. energy: 0.278 local terms energy: -255.255730 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -895.699596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.699596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.499596 (E_RNA) where: Base-Base interactions energy: -479.548 where: short stacking energy: -206.962 Base-Backbone interact. energy: 0.673 local terms energy: -283.624206 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -75.818 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -857.994186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.994186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.994186 (E_RNA) where: Base-Base interactions energy: -480.586 where: short stacking energy: -210.322 Base-Backbone interact. energy: 1.440 local terms energy: -252.847635 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1404.085990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.085990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.285990 (E_RNA) where: Base-Base interactions energy: -891.124 where: short stacking energy: -366.075 Base-Backbone interact. energy: -1.433 local terms energy: -374.728925 where: bonds (distance) C4'-P energy: -72.035 bonds (distance) P-C4' energy: -73.891 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -95.995 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1321.564745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.564745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.364745 (E_RNA) where: Base-Base interactions energy: -829.189 where: short stacking energy: -362.987 Base-Backbone interact. energy: -1.136 local terms energy: -358.039557 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -98.813 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1314.962981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.762981 (E_RNA) where: Base-Base interactions energy: -808.393 where: short stacking energy: -349.642 Base-Backbone interact. energy: -1.128 local terms energy: -372.241610 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -57.135 tors. eta vs tors. theta energy: -98.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1207.520725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.520725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.920725 (E_RNA) where: Base-Base interactions energy: -732.948 where: short stacking energy: -292.750 Base-Backbone interact. energy: -1.425 local terms energy: -343.546988 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -78.893 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: -129.600 (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: 136 Temperature: 1.100000 Total energy: -1192.644875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.644875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.844875 (E_RNA) where: Base-Base interactions energy: -737.895 where: short stacking energy: -302.488 Base-Backbone interact. energy: -1.436 local terms energy: -316.513971 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -71.336 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1065.345564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.345564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.145564 (E_RNA) where: Base-Base interactions energy: -633.912 where: short stacking energy: -266.695 Base-Backbone interact. energy: -0.542 local terms energy: -297.691780 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -71.019 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -905.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.837945 (E_RNA) where: Base-Base interactions energy: -477.036 where: short stacking energy: -226.754 Base-Backbone interact. energy: -0.413 local terms energy: -291.388335 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -75.616 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -869.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.594546 (E_RNA) where: Base-Base interactions energy: -475.407 where: short stacking energy: -214.318 Base-Backbone interact. energy: -2.436 local terms energy: -254.752156 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -868.790049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.790049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.990049 (E_RNA) where: Base-Base interactions energy: -459.348 where: short stacking energy: -207.282 Base-Backbone interact. energy: -1.104 local terms energy: -280.538006 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -847.872435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.872435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.072435 (E_RNA) where: Base-Base interactions energy: -463.510 where: short stacking energy: -207.413 Base-Backbone interact. energy: 0.882 local terms energy: -248.444862 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1408.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.153635 (E_RNA) where: Base-Base interactions energy: -889.672 where: short stacking energy: -370.269 Base-Backbone interact. energy: -3.335 local terms energy: -379.146478 where: bonds (distance) C4'-P energy: -71.517 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -98.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1338.255220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.255220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.455220 (E_RNA) where: Base-Base interactions energy: -817.792 where: short stacking energy: -364.762 Base-Backbone interact. energy: -1.035 local terms energy: -382.627924 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -73.022 flat angles C4'-P-C4' energy: -82.401 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -106.792 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1321.752993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.752993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.752993 (E_RNA) where: Base-Base interactions energy: -803.227 where: short stacking energy: -371.468 Base-Backbone interact. energy: -1.584 local terms energy: -381.942019 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -73.413 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -56.804 tors. eta vs tors. theta energy: -111.446 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1219.987114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.987114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.387114 (E_RNA) where: Base-Base interactions energy: -736.571 where: short stacking energy: -317.299 Base-Backbone interact. energy: -1.390 local terms energy: -352.426741 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -70.275 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -97.488 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1185.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.551405 (E_RNA) where: Base-Base interactions energy: -721.470 where: short stacking energy: -298.750 Base-Backbone interact. energy: -1.791 local terms energy: -336.290329 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -74.162 flat angles C4'-P-C4' energy: -73.938 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1094.586487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.586487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.786487 (E_RNA) where: Base-Base interactions energy: -651.906 where: short stacking energy: -281.318 Base-Backbone interact. energy: -1.349 local terms energy: -304.531595 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -908.059125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.059125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.859125 (E_RNA) where: Base-Base interactions energy: -476.177 where: short stacking energy: -230.569 Base-Backbone interact. energy: 2.045 local terms energy: -300.727488 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -911.616185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.616185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.816185 (E_RNA) where: Base-Base interactions energy: -493.127 where: short stacking energy: -235.112 Base-Backbone interact. energy: 0.740 local terms energy: -282.428420 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -828.830054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.830054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.030054 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.825 local terms energy: -267.098990 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -829.351832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.351832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.951832 (E_RNA) where: Base-Base interactions energy: -446.625 where: short stacking energy: -181.905 Base-Backbone interact. energy: -0.929 local terms energy: -250.398588 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1416.417388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.417388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.617388 (E_RNA) where: Base-Base interactions energy: -878.081 where: short stacking energy: -368.971 Base-Backbone interact. energy: 1.081 local terms energy: -402.617357 where: bonds (distance) C4'-P energy: -75.146 bonds (distance) P-C4' energy: -84.725 flat angles C4'-P-C4' energy: -86.878 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -98.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1338.005942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.005942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.205942 (E_RNA) where: Base-Base interactions energy: -823.923 where: short stacking energy: -364.872 Base-Backbone interact. energy: 0.620 local terms energy: -377.903764 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -51.483 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1317.349604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.349604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.149604 (E_RNA) where: Base-Base interactions energy: -824.972 where: short stacking energy: -375.335 Base-Backbone interact. energy: 5.991 local terms energy: -365.168274 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -102.208 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1234.672665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.872665 (E_RNA) where: Base-Base interactions energy: -749.892 where: short stacking energy: -322.374 Base-Backbone interact. energy: 1.373 local terms energy: -349.353831 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -94.579 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1174.231693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.231693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.431693 (E_RNA) where: Base-Base interactions energy: -722.904 where: short stacking energy: -314.356 Base-Backbone interact. energy: 1.172 local terms energy: -324.699699 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1082.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.868205 (E_RNA) where: Base-Base interactions energy: -651.789 where: short stacking energy: -259.910 Base-Backbone interact. energy: -1.367 local terms energy: -292.712290 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -927.555977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.555977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.755977 (E_RNA) where: Base-Base interactions energy: -513.520 where: short stacking energy: -213.516 Base-Backbone interact. energy: 4.505 local terms energy: -281.740531 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -926.644134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.644134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.644134 (E_RNA) where: Base-Base interactions energy: -515.824 where: short stacking energy: -245.965 Base-Backbone interact. energy: -0.943 local terms energy: -274.877473 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -875.914650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.914650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.114650 (E_RNA) where: Base-Base interactions energy: -453.306 where: short stacking energy: -199.933 Base-Backbone interact. energy: -1.189 local terms energy: -284.619865 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -843.289138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.289138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.689138 (E_RNA) where: Base-Base interactions energy: -473.681 where: short stacking energy: -201.530 Base-Backbone interact. energy: 0.041 local terms energy: -240.048688 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1420.967873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.167873 (E_RNA) where: Base-Base interactions energy: -908.423 where: short stacking energy: -379.163 Base-Backbone interact. energy: -1.471 local terms energy: -374.274312 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -87.407 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -97.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1345.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.720754 (E_RNA) where: Base-Base interactions energy: -830.075 where: short stacking energy: -368.594 Base-Backbone interact. energy: -1.936 local terms energy: -376.710066 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -76.369 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -57.490 tors. eta vs tors. theta energy: -102.239 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 1.000000 Total energy: -1320.631148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.631148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.231148 (E_RNA) where: Base-Base interactions energy: -813.453 where: short stacking energy: -348.087 Base-Backbone interact. energy: -0.143 local terms energy: -375.635208 where: bonds (distance) C4'-P energy: -69.804 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -82.438 flat angles P-C4'-P energy: -57.166 tors. eta vs tors. theta energy: -100.725 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1223.406370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.406370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.206370 (E_RNA) where: Base-Base interactions energy: -738.435 where: short stacking energy: -307.814 Base-Backbone interact. energy: -1.645 local terms energy: -350.126448 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -91.065 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1146.765835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.765835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.365835 (E_RNA) where: Base-Base interactions energy: -689.806 where: short stacking energy: -299.245 Base-Backbone interact. energy: 1.666 local terms energy: -327.226252 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -82.711 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1063.308131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.308131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.508131 (E_RNA) where: Base-Base interactions energy: -601.478 where: short stacking energy: -249.443 Base-Backbone interact. energy: -2.482 local terms energy: -322.548553 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -85.654 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -919.194184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.194184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.994184 (E_RNA) where: Base-Base interactions energy: -509.481 where: short stacking energy: -232.546 Base-Backbone interact. energy: -2.852 local terms energy: -273.661640 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -888.095006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.095006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.695006 (E_RNA) where: Base-Base interactions energy: -484.196 where: short stacking energy: -220.151 Base-Backbone interact. energy: 0.132 local terms energy: -272.630606 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -875.460208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.460208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.460209 (E_RNA) where: Base-Base interactions energy: -482.949 where: short stacking energy: -212.057 Base-Backbone interact. energy: -3.024 local terms energy: -254.487011 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -833.422136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.422136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.422136 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -197.840 Base-Backbone interact. energy: -0.763 local terms energy: -268.081555 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1412.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.603447 (E_RNA) where: Base-Base interactions energy: -883.854 where: short stacking energy: -375.583 Base-Backbone interact. energy: -2.798 local terms energy: -388.950699 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -71.882 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -60.420 tors. eta vs tors. theta energy: -109.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1335.442456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.442456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.642456 (E_RNA) where: Base-Base interactions energy: -813.372 where: short stacking energy: -343.709 Base-Backbone interact. energy: -2.560 local terms energy: -382.710324 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -96.641 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 1.000000 Total energy: -1345.554068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.554068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.554068 (E_RNA) where: Base-Base interactions energy: -852.981 where: short stacking energy: -371.805 Base-Backbone interact. energy: -1.652 local terms energy: -355.920746 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -107.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1247.850590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.850590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.850590 (E_RNA) where: Base-Base interactions energy: -739.187 where: short stacking energy: -333.591 Base-Backbone interact. energy: 0.085 local terms energy: -373.748262 where: bonds (distance) C4'-P energy: -73.243 bonds (distance) P-C4' energy: -76.957 flat angles C4'-P-C4' energy: -80.350 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1163.012985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.012985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.212985 (E_RNA) where: Base-Base interactions energy: -721.136 where: short stacking energy: -286.302 Base-Backbone interact. energy: 3.052 local terms energy: -317.128721 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -73.891 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1064.379430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.579430 (E_RNA) where: Base-Base interactions energy: -640.524 where: short stacking energy: -269.868 Base-Backbone interact. energy: 2.102 local terms energy: -289.157242 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -916.877620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.877620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.677620 (E_RNA) where: Base-Base interactions energy: -488.767 where: short stacking energy: -208.112 Base-Backbone interact. energy: -0.035 local terms energy: -294.875466 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -902.705135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.705135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.705135 (E_RNA) where: Base-Base interactions energy: -475.307 where: short stacking energy: -225.878 Base-Backbone interact. energy: -1.268 local terms energy: -291.129467 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -851.001209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.001209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.601209 (E_RNA) where: Base-Base interactions energy: -450.997 where: short stacking energy: -219.395 Base-Backbone interact. energy: 1.318 local terms energy: -269.922176 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -815.230785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.230785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.430785 (E_RNA) where: Base-Base interactions energy: -457.590 where: short stacking energy: -202.121 Base-Backbone interact. energy: -1.122 local terms energy: -219.718658 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1395.185429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.185429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.385429 (E_RNA) where: Base-Base interactions energy: -876.898 where: short stacking energy: -366.496 Base-Backbone interact. energy: -4.919 local terms energy: -376.567740 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -74.863 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -102.031 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1349.000856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.000856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.000856 (E_RNA) where: Base-Base interactions energy: -834.388 where: short stacking energy: -381.497 Base-Backbone interact. energy: -2.930 local terms energy: -376.682686 where: bonds (distance) C4'-P energy: -70.035 bonds (distance) P-C4' energy: -75.537 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -107.807 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1312.947972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.947972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.747972 (E_RNA) where: Base-Base interactions energy: -820.080 where: short stacking energy: -350.460 Base-Backbone interact. energy: -1.072 local terms energy: -358.596124 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -73.458 flat angles C4'-P-C4' energy: -80.515 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -95.660 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1257.521468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.521468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.721468 (E_RNA) where: Base-Base interactions energy: -755.144 where: short stacking energy: -332.624 Base-Backbone interact. energy: -2.173 local terms energy: -363.403973 where: bonds (distance) C4'-P energy: -67.649 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -93.637 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1208.524356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.524356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.724356 (E_RNA) where: Base-Base interactions energy: -738.268 where: short stacking energy: -321.597 Base-Backbone interact. energy: 0.554 local terms energy: -343.010181 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -72.512 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1157.179818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.179818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.179818 (E_RNA) where: Base-Base interactions energy: -720.606 where: short stacking energy: -291.820 Base-Backbone interact. energy: -0.565 local terms energy: -301.008780 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -932.190214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.190214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.990214 (E_RNA) where: Base-Base interactions energy: -499.593 where: short stacking energy: -236.643 Base-Backbone interact. energy: 1.164 local terms energy: -300.561069 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -870.040259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.040259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.840259 (E_RNA) where: Base-Base interactions energy: -460.791 where: short stacking energy: -229.679 Base-Backbone interact. energy: -1.263 local terms energy: -274.785569 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -868.010819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.010819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.010819 (E_RNA) where: Base-Base interactions energy: -466.688 where: short stacking energy: -222.056 Base-Backbone interact. energy: -0.675 local terms energy: -265.648468 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: -135.000 (S_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: 141 Temperature: 1.350000 Total energy: -833.420906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.420906 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -197.530 Base-Backbone interact. energy: 2.192 local terms energy: -254.445535 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1388.231792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.231792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.431792 (E_RNA) where: Base-Base interactions energy: -870.234 where: short stacking energy: -364.874 Base-Backbone interact. energy: -0.594 local terms energy: -380.604324 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -78.870 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -103.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1322.382259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.382259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.182259 (E_RNA) where: Base-Base interactions energy: -802.974 where: short stacking energy: -344.454 Base-Backbone interact. energy: 0.248 local terms energy: -386.456210 where: bonds (distance) C4'-P energy: -75.795 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -98.207 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1296.733572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.733572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.333572 (E_RNA) where: Base-Base interactions energy: -793.271 where: short stacking energy: -350.228 Base-Backbone interact. energy: -0.931 local terms energy: -371.131187 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -102.948 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1270.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.791295 (E_RNA) where: Base-Base interactions energy: -770.996 where: short stacking energy: -338.935 Base-Backbone interact. energy: -0.837 local terms energy: -363.958304 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1153.192883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.192883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.192883 (E_RNA) where: Base-Base interactions energy: -689.671 where: short stacking energy: -285.940 Base-Backbone interact. energy: 0.869 local terms energy: -329.391697 where: bonds (distance) C4'-P energy: -71.588 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1085.543003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.543003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.543003 (E_RNA) where: Base-Base interactions energy: -645.985 where: short stacking energy: -261.540 Base-Backbone interact. energy: -0.086 local terms energy: -304.471269 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -915.137328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.137328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.337328 (E_RNA) where: Base-Base interactions energy: -495.260 where: short stacking energy: -214.756 Base-Backbone interact. energy: 1.334 local terms energy: -284.411275 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -908.994863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.994863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.994863 (E_RNA) where: Base-Base interactions energy: -509.908 where: short stacking energy: -242.009 Base-Backbone interact. energy: 0.745 local terms energy: -264.831832 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -837.075378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.075378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.675378 (E_RNA) where: Base-Base interactions energy: -464.518 where: short stacking energy: -204.330 Base-Backbone interact. energy: -1.087 local terms energy: -240.070169 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -853.426425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.426425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.426425 (E_RNA) where: Base-Base interactions energy: -465.782 where: short stacking energy: -208.665 Base-Backbone interact. energy: 1.694 local terms energy: -254.338880 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1405.413126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.413126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.413126 (E_RNA) where: Base-Base interactions energy: -885.511 where: short stacking energy: -362.048 Base-Backbone interact. energy: -2.427 local terms energy: -382.474932 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -79.670 flat angles C4'-P-C4' energy: -78.190 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -103.558 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1349.248636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.248636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.248636 (E_RNA) where: Base-Base interactions energy: -836.846 where: short stacking energy: -369.148 Base-Backbone interact. energy: 0.629 local terms energy: -378.031859 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -58.267 tors. eta vs tors. theta energy: -113.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1326.639279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.639279 (E_RNA) where: Base-Base interactions energy: -830.959 where: short stacking energy: -352.674 Base-Backbone interact. energy: -2.094 local terms energy: -358.586507 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -104.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1261.960395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.960395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.160395 (E_RNA) where: Base-Base interactions energy: -778.001 where: short stacking energy: -336.693 Base-Backbone interact. energy: -0.274 local terms energy: -346.884942 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -100.015 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1166.396634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.396634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.996634 (E_RNA) where: Base-Base interactions energy: -704.001 where: short stacking energy: -287.032 Base-Backbone interact. energy: -0.574 local terms energy: -330.421001 where: bonds (distance) C4'-P energy: -64.169 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -76.602 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1110.588871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.588871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.388871 (E_RNA) where: Base-Base interactions energy: -665.789 where: short stacking energy: -284.567 Base-Backbone interact. energy: 1.309 local terms energy: -312.909492 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -915.169369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.169369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.769369 (E_RNA) where: Base-Base interactions energy: -508.413 where: short stacking energy: -229.233 Base-Backbone interact. energy: -0.961 local terms energy: -274.395011 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -879.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.474824 (E_RNA) where: Base-Base interactions energy: -475.231 where: short stacking energy: -222.393 Base-Backbone interact. energy: 0.535 local terms energy: -274.778810 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -862.495516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.495516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.095516 (E_RNA) where: Base-Base interactions energy: -478.162 where: short stacking energy: -211.707 Base-Backbone interact. energy: -0.091 local terms energy: -252.842513 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -851.915136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.915136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.515136 (E_RNA) where: Base-Base interactions energy: -458.465 where: short stacking energy: -205.665 Base-Backbone interact. energy: 1.963 local terms energy: -264.013371 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1404.336587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.336587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.936587 (E_RNA) where: Base-Base interactions energy: -879.274 where: short stacking energy: -355.127 Base-Backbone interact. energy: -2.375 local terms energy: -391.287444 where: bonds (distance) C4'-P energy: -76.741 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -78.170 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -102.679 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1357.325888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.325888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.125888 (E_RNA) where: Base-Base interactions energy: -835.492 where: short stacking energy: -363.140 Base-Backbone interact. energy: -0.395 local terms energy: -388.239086 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -78.754 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -112.082 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1297.207282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.207282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.207282 (E_RNA) where: Base-Base interactions energy: -796.163 where: short stacking energy: -329.642 Base-Backbone interact. energy: -2.249 local terms energy: -363.795125 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -61.284 tors. eta vs tors. theta energy: -92.590 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1284.323625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.323625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.523625 (E_RNA) where: Base-Base interactions energy: -786.848 where: short stacking energy: -329.875 Base-Backbone interact. energy: 0.229 local terms energy: -360.905454 where: bonds (distance) C4'-P energy: -78.867 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1155.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.580261 (E_RNA) where: Base-Base interactions energy: -701.556 where: short stacking energy: -297.731 Base-Backbone interact. energy: 0.386 local terms energy: -324.410814 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -77.286 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1089.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.059476 (E_RNA) where: Base-Base interactions energy: -658.156 where: short stacking energy: -281.426 Base-Backbone interact. energy: -4.465 local terms energy: -290.437795 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -871.629212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.629212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.429212 (E_RNA) where: Base-Base interactions energy: -462.709 where: short stacking energy: -212.975 Base-Backbone interact. energy: -0.969 local terms energy: -274.750598 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -74.904 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -913.939349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.939349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.739349 (E_RNA) where: Base-Base interactions energy: -515.705 where: short stacking energy: -226.149 Base-Backbone interact. energy: -1.403 local terms energy: -263.630584 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -900.574004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.574004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.574004 (E_RNA) where: Base-Base interactions energy: -485.264 where: short stacking energy: -227.211 Base-Backbone interact. energy: -1.813 local terms energy: -278.497572 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -832.697507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.697507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.497507 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -193.403 Base-Backbone interact. energy: 2.034 local terms energy: -260.543388 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1391.983597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.983597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.983597 (E_RNA) where: Base-Base interactions energy: -868.738 where: short stacking energy: -353.382 Base-Backbone interact. energy: -2.706 local terms energy: -385.539728 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -80.523 flat angles C4'-P-C4' energy: -83.310 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -99.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1330.645415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.645415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.445415 (E_RNA) where: Base-Base interactions energy: -819.401 where: short stacking energy: -363.919 Base-Backbone interact. energy: -1.431 local terms energy: -376.613826 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -102.942 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1317.006349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.006349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.806349 (E_RNA) where: Base-Base interactions energy: -812.261 where: short stacking energy: -328.881 Base-Backbone interact. energy: -1.051 local terms energy: -370.494254 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -78.831 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -98.990 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1254.647816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.647816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.647816 (E_RNA) where: Base-Base interactions energy: -785.000 where: short stacking energy: -340.420 Base-Backbone interact. energy: -0.073 local terms energy: -334.574367 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -82.881 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -88.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1160.705237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.705237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.905237 (E_RNA) where: Base-Base interactions energy: -721.259 where: short stacking energy: -288.759 Base-Backbone interact. energy: 0.702 local terms energy: -312.348760 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1106.834871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.834871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.634871 (E_RNA) where: Base-Base interactions energy: -665.337 where: short stacking energy: -282.564 Base-Backbone interact. energy: -2.609 local terms energy: -305.688491 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: -133.200 (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: 145 Temperature: 1.200000 Total energy: -911.185423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.185423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.385423 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -213.047 Base-Backbone interact. energy: -0.262 local terms energy: -272.867555 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -905.507011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.507011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.107011 (E_RNA) where: Base-Base interactions energy: -503.070 where: short stacking energy: -234.603 Base-Backbone interact. energy: 5.039 local terms energy: -276.076127 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -842.970502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.970502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.170502 (E_RNA) where: Base-Base interactions energy: -461.963 where: short stacking energy: -213.167 Base-Backbone interact. energy: 2.185 local terms energy: -246.392265 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -862.477348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.477348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.677348 (E_RNA) where: Base-Base interactions energy: -471.517 where: short stacking energy: -192.934 Base-Backbone interact. energy: 0.119 local terms energy: -263.279667 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1408.767127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.767127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.567127 (E_RNA) where: Base-Base interactions energy: -880.248 where: short stacking energy: -355.603 Base-Backbone interact. energy: -0.207 local terms energy: -395.111800 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -80.591 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -57.096 tors. eta vs tors. theta energy: -103.036 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1364.404633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.404633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.604633 (E_RNA) where: Base-Base interactions energy: -849.501 where: short stacking energy: -373.313 Base-Backbone interact. energy: -1.135 local terms energy: -376.968557 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -114.082 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1315.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.452843 (E_RNA) where: Base-Base interactions energy: -814.970 where: short stacking energy: -354.610 Base-Backbone interact. energy: -1.112 local terms energy: -366.370519 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1269.306050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.306050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.506050 (E_RNA) where: Base-Base interactions energy: -764.350 where: short stacking energy: -330.511 Base-Backbone interact. energy: -1.589 local terms energy: -366.566934 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -79.192 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: -136.800 (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: 146 Temperature: 1.100000 Total energy: -1199.980703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.980703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.780703 (E_RNA) where: Base-Base interactions energy: -719.739 where: short stacking energy: -300.074 Base-Backbone interact. energy: -1.140 local terms energy: -345.901263 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -79.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1108.279035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.279035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.679035 (E_RNA) where: Base-Base interactions energy: -665.056 where: short stacking energy: -256.751 Base-Backbone interact. energy: 2.329 local terms energy: -315.951751 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -912.627134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.627134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.427134 (E_RNA) where: Base-Base interactions energy: -489.919 where: short stacking energy: -218.912 Base-Backbone interact. energy: -1.902 local terms energy: -287.606428 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -80.292 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -880.793966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.793966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.993966 (E_RNA) where: Base-Base interactions energy: -475.752 where: short stacking energy: -209.704 Base-Backbone interact. energy: -0.646 local terms energy: -267.596323 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -875.283387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.283387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.683387 (E_RNA) where: Base-Base interactions energy: -466.146 where: short stacking energy: -208.510 Base-Backbone interact. energy: 2.647 local terms energy: -282.184861 where: bonds (distance) C4'-P energy: -70.283 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -835.381250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.381250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.581250 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -190.656 Base-Backbone interact. energy: -0.540 local terms energy: -247.609477 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1423.304617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.504617 (E_RNA) where: Base-Base interactions energy: -905.117 where: short stacking energy: -367.474 Base-Backbone interact. energy: -1.118 local terms energy: -380.269851 where: bonds (distance) C4'-P energy: -71.461 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -85.871 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -102.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1323.322693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.322693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.522693 (E_RNA) where: Base-Base interactions energy: -796.551 where: short stacking energy: -344.424 Base-Backbone interact. energy: -0.820 local terms energy: -389.151909 where: bonds (distance) C4'-P energy: -82.081 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -85.527 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -99.282 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1309.326722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.326722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.126722 (E_RNA) where: Base-Base interactions energy: -806.961 where: short stacking energy: -346.336 Base-Backbone interact. energy: -0.012 local terms energy: -369.154220 where: bonds (distance) C4'-P energy: -72.781 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -85.645 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -98.208 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1281.779735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.779735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.379735 (E_RNA) where: Base-Base interactions energy: -781.137 where: short stacking energy: -347.344 Base-Backbone interact. energy: -1.050 local terms energy: -368.193086 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -87.602 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -99.074 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1234.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.309567 (E_RNA) where: Base-Base interactions energy: -764.005 where: short stacking energy: -314.694 Base-Backbone interact. energy: -0.564 local terms energy: -334.740799 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -81.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1146.591907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.591907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.991907 (E_RNA) where: Base-Base interactions energy: -690.621 where: short stacking energy: -294.118 Base-Backbone interact. energy: 2.324 local terms energy: -328.695207 where: bonds (distance) C4'-P energy: -77.776 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -71.497 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -915.741699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.741699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.741699 (E_RNA) where: Base-Base interactions energy: -504.778 where: short stacking energy: -244.568 Base-Backbone interact. energy: 0.784 local terms energy: -276.747890 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -881.537253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.537253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.737253 (E_RNA) where: Base-Base interactions energy: -478.782 where: short stacking energy: -202.318 Base-Backbone interact. energy: 1.193 local terms energy: -267.148094 where: bonds (distance) C4'-P energy: -61.498 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -848.311950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.311950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.511950 (E_RNA) where: Base-Base interactions energy: -454.153 where: short stacking energy: -195.878 Base-Backbone interact. energy: -2.937 local terms energy: -254.422159 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -855.873433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.873433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.473433 (E_RNA) where: Base-Base interactions energy: -460.122 where: short stacking energy: -206.212 Base-Backbone interact. energy: 3.250 local terms energy: -267.601808 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1392.787758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.787758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.787758 (E_RNA) where: Base-Base interactions energy: -858.291 where: short stacking energy: -355.147 Base-Backbone interact. energy: 0.378 local terms energy: -399.875339 where: bonds (distance) C4'-P energy: -75.373 bonds (distance) P-C4' energy: -84.652 flat angles C4'-P-C4' energy: -81.916 flat angles P-C4'-P energy: -63.117 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1323.665621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.665621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.865621 (E_RNA) where: Base-Base interactions energy: -830.574 where: short stacking energy: -359.613 Base-Backbone interact. energy: 1.069 local terms energy: -357.360385 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -74.407 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -108.912 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1292.216206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.216206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.816206 (E_RNA) where: Base-Base interactions energy: -786.964 where: short stacking energy: -326.590 Base-Backbone interact. energy: 1.160 local terms energy: -375.012610 where: bonds (distance) C4'-P energy: -75.556 bonds (distance) P-C4' energy: -72.654 flat angles C4'-P-C4' energy: -83.792 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -96.584 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1288.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.950966 (E_RNA) where: Base-Base interactions energy: -796.698 where: short stacking energy: -334.830 Base-Backbone interact. energy: -1.439 local terms energy: -353.814121 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -99.963 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 1.100000 Total energy: -1226.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.297840 (E_RNA) where: Base-Base interactions energy: -739.635 where: short stacking energy: -316.107 Base-Backbone interact. energy: -0.387 local terms energy: -349.276267 where: bonds (distance) C4'-P energy: -76.687 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -86.117 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1117.556389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.556389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.956389 (E_RNA) where: Base-Base interactions energy: -667.814 where: short stacking energy: -276.139 Base-Backbone interact. energy: -2.724 local terms energy: -317.418351 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -78.856 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -929.387830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.387830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.587830 (E_RNA) where: Base-Base interactions energy: -514.238 where: short stacking energy: -228.690 Base-Backbone interact. energy: -1.699 local terms energy: -276.650094 where: bonds (distance) C4'-P energy: -67.183 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -859.772128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.772128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.572128 (E_RNA) where: Base-Base interactions energy: -450.185 where: short stacking energy: -207.765 Base-Backbone interact. energy: -3.677 local terms energy: -272.709752 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -848.784067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.784067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.584067 (E_RNA) where: Base-Base interactions energy: -460.149 where: short stacking energy: -210.623 Base-Backbone interact. energy: -0.175 local terms energy: -255.260116 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -823.773144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.373144 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -206.778 Base-Backbone interact. energy: -1.053 local terms energy: -240.755927 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1386.458587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.458587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.458587 (E_RNA) where: Base-Base interactions energy: -862.261 where: short stacking energy: -345.703 Base-Backbone interact. energy: -2.053 local terms energy: -387.144280 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -81.383 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -100.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1313.557933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.557933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.557933 (E_RNA) where: Base-Base interactions energy: -803.366 where: short stacking energy: -351.518 Base-Backbone interact. energy: 0.819 local terms energy: -376.011057 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -76.936 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -105.254 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1322.679124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.679124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.479124 (E_RNA) where: Base-Base interactions energy: -806.565 where: short stacking energy: -347.206 Base-Backbone interact. energy: 0.463 local terms energy: -383.376801 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -83.893 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -105.729 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1273.448716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.448716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.448716 (E_RNA) where: Base-Base interactions energy: -776.294 where: short stacking energy: -332.158 Base-Backbone interact. energy: -0.849 local terms energy: -361.306018 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -77.462 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -94.391 Dist. restrs. and SS energy: -135.000 (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: 149 Temperature: 1.100000 Total energy: -1208.636887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.636887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.636887 (E_RNA) where: Base-Base interactions energy: -733.183 where: short stacking energy: -315.587 Base-Backbone interact. energy: -2.163 local terms energy: -338.290855 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -986.612737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.612737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.212737 (E_RNA) where: Base-Base interactions energy: -562.587 where: short stacking energy: -244.557 Base-Backbone interact. energy: 0.171 local terms energy: -292.797050 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -911.253300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.253300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.253300 (E_RNA) where: Base-Base interactions energy: -505.784 where: short stacking energy: -234.024 Base-Backbone interact. energy: -0.821 local terms energy: -269.648628 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -890.671939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.671939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.671939 (E_RNA) where: Base-Base interactions energy: -502.796 where: short stacking energy: -214.906 Base-Backbone interact. energy: 0.749 local terms energy: -253.624832 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -865.506731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.506731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.306731 (E_RNA) where: Base-Base interactions energy: -474.995 where: short stacking energy: -218.404 Base-Backbone interact. energy: -1.325 local terms energy: -255.987070 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -812.603595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.603595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.203595 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -197.153 Base-Backbone interact. energy: -0.521 local terms energy: -238.970820 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1369.189024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.189024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.389024 (E_RNA) where: Base-Base interactions energy: -849.208 where: short stacking energy: -371.336 Base-Backbone interact. energy: 3.506 local terms energy: -386.686932 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -102.478 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1330.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.153196 (E_RNA) where: Base-Base interactions energy: -820.695 where: short stacking energy: -359.228 Base-Backbone interact. energy: -0.148 local terms energy: -376.310015 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -71.065 flat angles C4'-P-C4' energy: -82.618 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -102.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1308.529494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.529494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.529494 (E_RNA) where: Base-Base interactions energy: -824.704 where: short stacking energy: -345.694 Base-Backbone interact. energy: -0.352 local terms energy: -348.473746 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -93.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1268.261166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.261166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.261166 (E_RNA) where: Base-Base interactions energy: -781.660 where: short stacking energy: -345.519 Base-Backbone interact. energy: 0.210 local terms energy: -351.811481 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -84.501 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -98.576 Dist. restrs. and SS energy: -135.000 (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: 150 Temperature: 1.100000 Total energy: -1189.593488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.593488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.193488 (E_RNA) where: Base-Base interactions energy: -740.497 where: short stacking energy: -306.728 Base-Backbone interact. energy: -1.138 local terms energy: -316.557861 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -80.155 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1001.473431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.473431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.073431 (E_RNA) where: Base-Base interactions energy: -589.808 where: short stacking energy: -251.554 Base-Backbone interact. energy: -1.341 local terms energy: -278.924751 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -948.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.518605 (E_RNA) where: Base-Base interactions energy: -544.072 where: short stacking energy: -232.365 Base-Backbone interact. energy: -1.329 local terms energy: -266.117191 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -892.397109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.397109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.197109 (E_RNA) where: Base-Base interactions energy: -474.038 where: short stacking energy: -219.797 Base-Backbone interact. energy: -1.226 local terms energy: -283.933906 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -856.270294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.270294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.270294 (E_RNA) where: Base-Base interactions energy: -467.283 where: short stacking energy: -199.087 Base-Backbone interact. energy: -0.790 local terms energy: -262.197980 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: -126.000 (S_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: 150 Temperature: 1.350000 Total energy: -827.665786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.665786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.065786 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -191.715 Base-Backbone interact. energy: 0.964 local terms energy: -254.450553 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1393.282704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.282704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.482704 (E_RNA) where: Base-Base interactions energy: -876.609 where: short stacking energy: -372.730 Base-Backbone interact. energy: 2.328 local terms energy: -382.201987 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -81.827 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -107.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1343.899580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.899580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.099580 (E_RNA) where: Base-Base interactions energy: -821.185 where: short stacking energy: -345.528 Base-Backbone interact. energy: -2.472 local terms energy: -383.443279 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -67.506 flat angles C4'-P-C4' energy: -82.917 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -95.137 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1299.486706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.486706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.286706 (E_RNA) where: Base-Base interactions energy: -810.732 where: short stacking energy: -365.889 Base-Backbone interact. energy: -2.561 local terms energy: -352.993595 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1235.447888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.447888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.447888 (E_RNA) where: Base-Base interactions energy: -751.576 where: short stacking energy: -317.297 Base-Backbone interact. energy: 0.651 local terms energy: -349.522716 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -90.418 Dist. restrs. and SS energy: -135.000 (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: 151 Temperature: 1.100000 Total energy: -1237.069545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.069545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.669545 (E_RNA) where: Base-Base interactions energy: -761.137 where: short stacking energy: -329.191 Base-Backbone interact. energy: -3.446 local terms energy: -341.086133 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -92.937 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1094.944844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.944844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.544844 (E_RNA) where: Base-Base interactions energy: -636.288 where: short stacking energy: -267.116 Base-Backbone interact. energy: -0.705 local terms energy: -326.552695 where: bonds (distance) C4'-P energy: -72.754 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -918.074179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.074179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.074179 (E_RNA) where: Base-Base interactions energy: -490.626 where: short stacking energy: -212.998 Base-Backbone interact. energy: -1.381 local terms energy: -291.066905 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -883.033533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.033533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.633533 (E_RNA) where: Base-Base interactions energy: -492.015 where: short stacking energy: -218.196 Base-Backbone interact. energy: 2.625 local terms energy: -262.243746 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -847.849904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.849904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.649904 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -196.283 Base-Backbone interact. energy: -1.455 local terms energy: -268.080323 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -860.960514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.960514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.960514 (E_RNA) where: Base-Base interactions energy: -461.071 where: short stacking energy: -199.183 Base-Backbone interact. energy: -1.655 local terms energy: -263.233718 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1401.134026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.134026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.134026 (E_RNA) where: Base-Base interactions energy: -885.883 where: short stacking energy: -367.564 Base-Backbone interact. energy: -1.347 local terms energy: -378.903213 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -67.397 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -108.379 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1318.384854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.384854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.384854 (E_RNA) where: Base-Base interactions energy: -801.485 where: short stacking energy: -339.583 Base-Backbone interact. energy: -0.537 local terms energy: -381.362830 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -84.021 flat angles C4'-P-C4' energy: -83.615 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -97.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1330.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.904820 (E_RNA) where: Base-Base interactions energy: -805.344 where: short stacking energy: -355.996 Base-Backbone interact. energy: -1.571 local terms energy: -386.988988 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -90.041 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -109.974 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1250.415790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.415790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.615790 (E_RNA) where: Base-Base interactions energy: -765.878 where: short stacking energy: -316.639 Base-Backbone interact. energy: -1.621 local terms energy: -346.116863 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -95.390 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.100000 Total energy: -1216.030740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.030740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.030740 (E_RNA) where: Base-Base interactions energy: -735.380 where: short stacking energy: -322.711 Base-Backbone interact. energy: -0.506 local terms energy: -345.145075 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -84.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1102.325233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.325233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.725233 (E_RNA) where: Base-Base interactions energy: -638.919 where: short stacking energy: -282.781 Base-Backbone interact. energy: -0.026 local terms energy: -333.780185 where: bonds (distance) C4'-P energy: -70.178 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -900.175450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.175450 (E_RNA) where: Base-Base interactions energy: -494.121 where: short stacking energy: -235.813 Base-Backbone interact. energy: -0.767 local terms energy: -270.287380 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -910.066784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.066784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.666784 (E_RNA) where: Base-Base interactions energy: -506.039 where: short stacking energy: -223.334 Base-Backbone interact. energy: 2.115 local terms energy: -274.742693 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -842.083747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.083747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.883747 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -201.958 Base-Backbone interact. energy: -0.837 local terms energy: -248.497413 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -866.414948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.414948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.414948 (E_RNA) where: Base-Base interactions energy: -472.406 where: short stacking energy: -207.715 Base-Backbone interact. energy: 2.499 local terms energy: -261.507939 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1411.979989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.979989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.179989 (E_RNA) where: Base-Base interactions energy: -877.325 where: short stacking energy: -368.256 Base-Backbone interact. energy: 2.198 local terms energy: -400.053197 where: bonds (distance) C4'-P energy: -68.376 bonds (distance) P-C4' energy: -78.863 flat angles C4'-P-C4' energy: -82.969 flat angles P-C4'-P energy: -62.307 tors. eta vs tors. theta energy: -107.539 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1351.013807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.013807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.813807 (E_RNA) where: Base-Base interactions energy: -839.090 where: short stacking energy: -344.486 Base-Backbone interact. energy: -1.099 local terms energy: -377.625327 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -80.238 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -95.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1324.505511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.505511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.505511 (E_RNA) where: Base-Base interactions energy: -814.840 where: short stacking energy: -358.103 Base-Backbone interact. energy: 0.074 local terms energy: -374.739119 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -95.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1296.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.813825 (E_RNA) where: Base-Base interactions energy: -790.581 where: short stacking energy: -338.605 Base-Backbone interact. energy: -0.905 local terms energy: -370.328340 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -107.797 Dist. restrs. and SS energy: -135.000 (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: 153 Temperature: 1.100000 Total energy: -1216.881640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.881640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.881640 (E_RNA) where: Base-Base interactions energy: -749.233 where: short stacking energy: -326.344 Base-Backbone interact. energy: -0.358 local terms energy: -332.290622 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -86.975 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1069.362621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.362621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.762621 (E_RNA) where: Base-Base interactions energy: -619.218 where: short stacking energy: -264.995 Base-Backbone interact. energy: -1.778 local terms energy: -318.767184 where: bonds (distance) C4'-P energy: -72.646 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -893.255856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.255856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.055856 (E_RNA) where: Base-Base interactions energy: -493.491 where: short stacking energy: -227.018 Base-Backbone interact. energy: 1.688 local terms energy: -268.252882 where: bonds (distance) C4'-P energy: -62.735 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -888.232890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.232890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.032890 (E_RNA) where: Base-Base interactions energy: -494.898 where: short stacking energy: -214.409 Base-Backbone interact. energy: 1.847 local terms energy: -261.982244 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -851.323755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.323755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.723755 (E_RNA) where: Base-Base interactions energy: -463.583 where: short stacking energy: -213.964 Base-Backbone interact. energy: -2.166 local terms energy: -255.975258 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -69.728 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -841.458912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.458912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.458912 (E_RNA) where: Base-Base interactions energy: -462.713 where: short stacking energy: -194.785 Base-Backbone interact. energy: 3.498 local terms energy: -247.243481 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1421.850114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.850114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.450114 (E_RNA) where: Base-Base interactions energy: -891.392 where: short stacking energy: -375.355 Base-Backbone interact. energy: 1.735 local terms energy: -400.792672 where: bonds (distance) C4'-P energy: -76.906 bonds (distance) P-C4' energy: -80.520 flat angles C4'-P-C4' energy: -81.163 flat angles P-C4'-P energy: -58.121 tors. eta vs tors. theta energy: -104.082 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1348.252320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.252320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.252320 (E_RNA) where: Base-Base interactions energy: -839.856 where: short stacking energy: -358.714 Base-Backbone interact. energy: -0.314 local terms energy: -373.081955 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -99.931 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1322.940289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.940289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.140289 (E_RNA) where: Base-Base interactions energy: -817.872 where: short stacking energy: -353.450 Base-Backbone interact. energy: 1.278 local terms energy: -369.545847 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -107.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1264.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.730206 (E_RNA) where: Base-Base interactions energy: -771.130 where: short stacking energy: -326.867 Base-Backbone interact. energy: -0.717 local terms energy: -359.882716 where: bonds (distance) C4'-P energy: -69.761 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -71.890 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -96.289 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1231.486688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.486688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.486688 (E_RNA) where: Base-Base interactions energy: -758.638 where: short stacking energy: -336.994 Base-Backbone interact. energy: -0.273 local terms energy: -337.576132 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -91.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1070.719847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.719847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.719847 (E_RNA) where: Base-Base interactions energy: -648.178 where: short stacking energy: -287.018 Base-Backbone interact. energy: 0.322 local terms energy: -296.863694 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: -126.000 (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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -922.059744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.059744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.259744 (E_RNA) where: Base-Base interactions energy: -498.360 where: short stacking energy: -233.880 Base-Backbone interact. energy: -2.369 local terms energy: -284.530863 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -903.793277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.793277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.793277 (E_RNA) where: Base-Base interactions energy: -484.897 where: short stacking energy: -215.372 Base-Backbone interact. energy: -0.940 local terms energy: -282.956251 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -849.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.334594 (E_RNA) where: Base-Base interactions energy: -464.442 where: short stacking energy: -199.448 Base-Backbone interact. energy: -1.643 local terms energy: -248.249436 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -830.506003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.506003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.506003 (E_RNA) where: Base-Base interactions energy: -456.129 where: short stacking energy: -202.230 Base-Backbone interact. energy: -0.411 local terms energy: -238.966626 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1415.775777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.775777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.375777 (E_RNA) where: Base-Base interactions energy: -903.790 where: short stacking energy: -378.959 Base-Backbone interact. energy: -0.286 local terms energy: -380.299333 where: bonds (distance) C4'-P energy: -71.572 bonds (distance) P-C4' energy: -69.041 flat angles C4'-P-C4' energy: -76.377 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -105.898 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1333.448581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.448581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.448581 (E_RNA) where: Base-Base interactions energy: -837.063 where: short stacking energy: -360.033 Base-Backbone interact. energy: 1.292 local terms energy: -362.678047 where: bonds (distance) C4'-P energy: -81.422 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1342.483045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.483045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.483045 (E_RNA) where: Base-Base interactions energy: -824.464 where: short stacking energy: -358.474 Base-Backbone interact. energy: 0.222 local terms energy: -383.241263 where: bonds (distance) C4'-P energy: -75.612 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -107.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1277.410734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.410734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.610734 (E_RNA) where: Base-Base interactions energy: -777.789 where: short stacking energy: -344.173 Base-Backbone interact. energy: -1.702 local terms energy: -361.119600 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -98.527 Dist. restrs. and SS energy: -136.800 (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: 155 Temperature: 1.100000 Total energy: -1212.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.375679 (E_RNA) where: Base-Base interactions energy: -765.313 where: short stacking energy: -303.914 Base-Backbone interact. energy: -1.693 local terms energy: -312.370096 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1084.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.504336 (E_RNA) where: Base-Base interactions energy: -642.590 where: short stacking energy: -273.005 Base-Backbone interact. energy: -2.312 local terms energy: -306.601935 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -931.883935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.883935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.683935 (E_RNA) where: Base-Base interactions energy: -509.430 where: short stacking energy: -230.576 Base-Backbone interact. energy: -1.225 local terms energy: -288.029178 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -871.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.094659 (E_RNA) where: Base-Base interactions energy: -471.488 where: short stacking energy: -212.733 Base-Backbone interact. energy: -0.012 local terms energy: -266.594496 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -886.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.264313 (E_RNA) where: Base-Base interactions energy: -486.927 where: short stacking energy: -216.147 Base-Backbone interact. energy: 1.530 local terms energy: -267.866929 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -855.535891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.535891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.935891 (E_RNA) where: Base-Base interactions energy: -464.758 where: short stacking energy: -202.533 Base-Backbone interact. energy: -1.372 local terms energy: -259.805402 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1400.382277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.382277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.582277 (E_RNA) where: Base-Base interactions energy: -908.069 where: short stacking energy: -352.853 Base-Backbone interact. energy: -0.227 local terms energy: -355.285572 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1355.035128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.035128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.035128 (E_RNA) where: Base-Base interactions energy: -829.689 where: short stacking energy: -359.689 Base-Backbone interact. energy: -1.591 local terms energy: -388.754918 where: bonds (distance) C4'-P energy: -76.694 bonds (distance) P-C4' energy: -81.440 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -97.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1344.059745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.059745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.859745 (E_RNA) where: Base-Base interactions energy: -823.697 where: short stacking energy: -363.050 Base-Backbone interact. energy: -1.658 local terms energy: -385.505702 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -108.760 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1245.310173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.310173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.310173 (E_RNA) where: Base-Base interactions energy: -750.918 where: short stacking energy: -312.746 Base-Backbone interact. energy: -0.550 local terms energy: -358.841893 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -89.976 Dist. restrs. and SS energy: -135.000 (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: 156 Temperature: 1.100000 Total energy: -1206.096287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.096287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.096287 (E_RNA) where: Base-Base interactions energy: -734.674 where: short stacking energy: -313.400 Base-Backbone interact. energy: -0.311 local terms energy: -336.112108 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -68.798 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -80.865 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1084.932846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.932846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.132846 (E_RNA) where: Base-Base interactions energy: -627.619 where: short stacking energy: -289.885 Base-Backbone interact. energy: -1.001 local terms energy: -328.513041 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -78.678 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -911.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.034812 (E_RNA) where: Base-Base interactions energy: -501.371 where: short stacking energy: -235.894 Base-Backbone interact. energy: 0.038 local terms energy: -278.701490 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -68.024 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -889.234212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.234212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.034212 (E_RNA) where: Base-Base interactions energy: -494.002 where: short stacking energy: -224.968 Base-Backbone interact. energy: -0.802 local terms energy: -261.230533 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -73.518 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -845.665694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.465694 (E_RNA) where: Base-Base interactions energy: -455.113 where: short stacking energy: -209.524 Base-Backbone interact. energy: -0.535 local terms energy: -256.818301 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -841.266653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.266653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.466653 (E_RNA) where: Base-Base interactions energy: -457.036 where: short stacking energy: -210.785 Base-Backbone interact. energy: 0.134 local terms energy: -247.564395 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1426.903725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.903725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.903725 (E_RNA) where: Base-Base interactions energy: -888.915 where: short stacking energy: -372.256 Base-Backbone interact. energy: -1.700 local terms energy: -401.289090 where: bonds (distance) C4'-P energy: -78.292 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -85.439 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -111.073 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1358.388189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.388189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.188189 (E_RNA) where: Base-Base interactions energy: -852.165 where: short stacking energy: -370.108 Base-Backbone interact. energy: 0.126 local terms energy: -373.148660 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -83.880 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -100.976 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1337.143802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.143802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.943802 (E_RNA) where: Base-Base interactions energy: -812.101 where: short stacking energy: -364.489 Base-Backbone interact. energy: -0.815 local terms energy: -391.027950 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -108.334 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1249.289675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.289675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.489675 (E_RNA) where: Base-Base interactions energy: -767.977 where: short stacking energy: -337.702 Base-Backbone interact. energy: -0.783 local terms energy: -343.729225 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -65.942 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -94.484 Dist. restrs. and SS energy: -136.800 (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: 157 Temperature: 1.100000 Total energy: -1215.950354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.950354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.750354 (E_RNA) where: Base-Base interactions energy: -743.381 where: short stacking energy: -315.616 Base-Backbone interact. energy: -0.591 local terms energy: -338.778825 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -84.016 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -81.908 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1094.211640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.211640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.811640 (E_RNA) where: Base-Base interactions energy: -644.339 where: short stacking energy: -297.687 Base-Backbone interact. energy: 0.065 local terms energy: -318.536884 where: bonds (distance) C4'-P energy: -63.584 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -930.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.324469 (E_RNA) where: Base-Base interactions energy: -499.500 where: short stacking energy: -247.226 Base-Backbone interact. energy: -1.284 local terms energy: -296.540232 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -886.583084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.583084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.583084 (E_RNA) where: Base-Base interactions energy: -486.616 where: short stacking energy: -224.752 Base-Backbone interact. energy: 4.783 local terms energy: -269.750314 where: bonds (distance) C4'-P energy: -66.348 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -854.021148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.021148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.221148 (E_RNA) where: Base-Base interactions energy: -453.757 where: short stacking energy: -202.632 Base-Backbone interact. energy: -0.806 local terms energy: -271.657824 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -828.928091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.928091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.928091 (E_RNA) where: Base-Base interactions energy: -446.928 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.465 local terms energy: -246.534859 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1423.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.843685 (E_RNA) where: Base-Base interactions energy: -893.145 where: short stacking energy: -378.696 Base-Backbone interact. energy: -1.641 local terms energy: -394.057477 where: bonds (distance) C4'-P energy: -81.294 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -85.935 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1327.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.005613 (E_RNA) where: Base-Base interactions energy: -825.825 where: short stacking energy: -352.102 Base-Backbone interact. energy: -0.650 local terms energy: -364.531358 where: bonds (distance) C4'-P energy: -72.585 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -77.137 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1328.403210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.403210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.403210 (E_RNA) where: Base-Base interactions energy: -819.982 where: short stacking energy: -370.248 Base-Backbone interact. energy: -0.647 local terms energy: -372.773712 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -72.254 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -102.261 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1268.703955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.703955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.303955 (E_RNA) where: Base-Base interactions energy: -778.655 where: short stacking energy: -326.967 Base-Backbone interact. energy: -1.422 local terms energy: -357.226343 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -64.851 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -94.478 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1180.965962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.965962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.565962 (E_RNA) where: Base-Base interactions energy: -720.047 where: short stacking energy: -300.075 Base-Backbone interact. energy: -1.444 local terms energy: -328.074309 where: bonds (distance) C4'-P energy: -72.150 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -73.828 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1069.245272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.245272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.045272 (E_RNA) where: Base-Base interactions energy: -613.706 where: short stacking energy: -262.857 Base-Backbone interact. energy: -0.105 local terms energy: -322.234114 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -930.533053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.533053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.733053 (E_RNA) where: Base-Base interactions energy: -517.357 where: short stacking energy: -253.910 Base-Backbone interact. energy: 0.657 local terms energy: -277.033310 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -866.858413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.858413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.058413 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -223.017 Base-Backbone interact. energy: -0.214 local terms energy: -259.403756 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -860.607415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.607415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.607415 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -214.457 Base-Backbone interact. energy: -3.523 local terms energy: -245.197568 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: -135.000 (S_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: 158 Temperature: 1.350000 Total energy: -835.264064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.464064 (E_RNA) where: Base-Base interactions energy: -465.363 where: short stacking energy: -204.763 Base-Backbone interact. energy: -0.225 local terms energy: -241.876095 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1416.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.317571 (E_RNA) where: Base-Base interactions energy: -897.734 where: short stacking energy: -362.428 Base-Backbone interact. energy: 2.384 local terms energy: -383.967411 where: bonds (distance) C4'-P energy: -77.563 bonds (distance) P-C4' energy: -67.842 flat angles C4'-P-C4' energy: -85.874 flat angles P-C4'-P energy: -53.935 tors. eta vs tors. theta energy: -98.755 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1368.653751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.653751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.653751 (E_RNA) where: Base-Base interactions energy: -833.509 where: short stacking energy: -371.003 Base-Backbone interact. energy: -0.596 local terms energy: -399.548742 where: bonds (distance) C4'-P energy: -73.688 bonds (distance) P-C4' energy: -80.617 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -108.254 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1306.602859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.602859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.602859 (E_RNA) where: Base-Base interactions energy: -789.489 where: short stacking energy: -335.460 Base-Backbone interact. energy: -0.897 local terms energy: -381.216268 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -82.565 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -96.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1263.908922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.908922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.708922 (E_RNA) where: Base-Base interactions energy: -764.549 where: short stacking energy: -342.122 Base-Backbone interact. energy: -1.307 local terms energy: -364.852594 where: bonds (distance) C4'-P energy: -67.212 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -95.630 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1173.698469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.698469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.898469 (E_RNA) where: Base-Base interactions energy: -727.107 where: short stacking energy: -312.764 Base-Backbone interact. energy: 4.815 local terms energy: -314.606897 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1062.653097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.653097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.053097 (E_RNA) where: Base-Base interactions energy: -610.791 where: short stacking energy: -267.408 Base-Backbone interact. energy: 2.131 local terms energy: -324.392933 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -890.796694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.796694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.796694 (E_RNA) where: Base-Base interactions energy: -482.871 where: short stacking energy: -211.055 Base-Backbone interact. energy: 0.577 local terms energy: -273.502178 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -75.381 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -936.866876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.866876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.466876 (E_RNA) where: Base-Base interactions energy: -504.623 where: short stacking energy: -223.966 Base-Backbone interact. energy: -0.420 local terms energy: -300.423905 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -876.367580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.367580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.367580 (E_RNA) where: Base-Base interactions energy: -487.361 where: short stacking energy: -212.834 Base-Backbone interact. energy: 0.801 local terms energy: -254.808199 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: -135.000 (S_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: 159 Temperature: 1.350000 Total energy: -829.586293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.586293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.586293 (E_RNA) where: Base-Base interactions energy: -452.087 where: short stacking energy: -205.579 Base-Backbone interact. energy: -1.827 local terms energy: -249.672638 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1408.255420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.255420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.455420 (E_RNA) where: Base-Base interactions energy: -884.662 where: short stacking energy: -341.656 Base-Backbone interact. energy: -0.171 local terms energy: -386.621857 where: bonds (distance) C4'-P energy: -79.907 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1345.207337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.207337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.207337 (E_RNA) where: Base-Base interactions energy: -819.542 where: short stacking energy: -362.269 Base-Backbone interact. energy: -0.202 local terms energy: -390.464015 where: bonds (distance) C4'-P energy: -79.328 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -76.291 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1309.361361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.361361 (E_RNA) where: Base-Base interactions energy: -807.293 where: short stacking energy: -341.808 Base-Backbone interact. energy: -0.269 local terms energy: -366.799550 where: bonds (distance) C4'-P energy: -76.634 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -102.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1244.604623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.604623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.204623 (E_RNA) where: Base-Base interactions energy: -745.873 where: short stacking energy: -306.703 Base-Backbone interact. energy: 0.096 local terms energy: -367.427723 where: bonds (distance) C4'-P energy: -74.672 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1180.127942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.127942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.327942 (E_RNA) where: Base-Base interactions energy: -712.311 where: short stacking energy: -306.511 Base-Backbone interact. energy: -0.343 local terms energy: -330.673730 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -62.502 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1053.335940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.335940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.735940 (E_RNA) where: Base-Base interactions energy: -618.870 where: short stacking energy: -257.457 Base-Backbone interact. energy: -0.980 local terms energy: -303.886007 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -940.237050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.237050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.237050 (E_RNA) where: Base-Base interactions energy: -495.769 where: short stacking energy: -239.694 Base-Backbone interact. energy: 1.096 local terms energy: -310.563853 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -883.266149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.266149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.266149 (E_RNA) where: Base-Base interactions energy: -479.386 where: short stacking energy: -211.641 Base-Backbone interact. energy: -0.619 local terms energy: -268.261700 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -838.485381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.485381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.685381 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -199.540 Base-Backbone interact. energy: -1.295 local terms energy: -271.323463 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -798.614890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.614890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.414890 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.562 local terms energy: -230.059687 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1424.788959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.788959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.988959 (E_RNA) where: Base-Base interactions energy: -898.779 where: short stacking energy: -374.561 Base-Backbone interact. energy: -0.798 local terms energy: -388.412290 where: bonds (distance) C4'-P energy: -67.913 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -82.766 flat angles P-C4'-P energy: -60.589 tors. eta vs tors. theta energy: -110.134 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1355.100151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.100151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.300151 (E_RNA) where: Base-Base interactions energy: -843.710 where: short stacking energy: -363.289 Base-Backbone interact. energy: 4.111 local terms energy: -378.701564 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -101.661 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1313.850358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.850358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.850358 (E_RNA) where: Base-Base interactions energy: -800.944 where: short stacking energy: -346.459 Base-Backbone interact. energy: -0.118 local terms energy: -377.789103 where: bonds (distance) C4'-P energy: -68.154 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -98.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1247.733167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.733167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.733167 (E_RNA) where: Base-Base interactions energy: -772.282 where: short stacking energy: -326.775 Base-Backbone interact. energy: -1.118 local terms energy: -339.333387 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -70.471 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -89.068 Dist. restrs. and SS energy: -135.000 (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: 161 Temperature: 1.100000 Total energy: -1138.609734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.609734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.609734 (E_RNA) where: Base-Base interactions energy: -677.786 where: short stacking energy: -268.945 Base-Backbone interact. energy: -3.538 local terms energy: -322.285917 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1034.517512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.517512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.317512 (E_RNA) where: Base-Base interactions energy: -592.097 where: short stacking energy: -255.263 Base-Backbone interact. energy: -1.273 local terms energy: -307.946599 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -937.842323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.842323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.842323 (E_RNA) where: Base-Base interactions energy: -527.543 where: short stacking energy: -243.286 Base-Backbone interact. energy: -0.399 local terms energy: -274.900297 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -916.911189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.911189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.911189 (E_RNA) where: Base-Base interactions energy: -488.839 where: short stacking energy: -234.192 Base-Backbone interact. energy: -0.391 local terms energy: -292.680588 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -860.583467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.583467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.583467 (E_RNA) where: Base-Base interactions energy: -467.829 where: short stacking energy: -225.051 Base-Backbone interact. energy: -1.598 local terms energy: -256.156480 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: -135.000 (S_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: 161 Temperature: 1.350000 Total energy: -857.999040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.999040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.399040 (E_RNA) where: Base-Base interactions energy: -461.506 where: short stacking energy: -204.360 Base-Backbone interact. energy: -1.340 local terms energy: -265.552342 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1396.871552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.871552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.071552 (E_RNA) where: Base-Base interactions energy: -877.161 where: short stacking energy: -361.404 Base-Backbone interact. energy: 1.929 local terms energy: -384.839923 where: bonds (distance) C4'-P energy: -74.980 bonds (distance) P-C4' energy: -66.044 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -106.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1353.729340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.729340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.729340 (E_RNA) where: Base-Base interactions energy: -833.478 where: short stacking energy: -371.044 Base-Backbone interact. energy: 1.185 local terms energy: -386.436546 where: bonds (distance) C4'-P energy: -73.632 bonds (distance) P-C4' energy: -78.110 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -112.812 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1344.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.187973 (E_RNA) where: Base-Base interactions energy: -842.367 where: short stacking energy: -361.077 Base-Backbone interact. energy: -0.776 local terms energy: -370.045493 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -104.797 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1285.112975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.112975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.312975 (E_RNA) where: Base-Base interactions energy: -792.328 where: short stacking energy: -336.655 Base-Backbone interact. energy: -2.417 local terms energy: -353.568139 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -75.534 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -88.584 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 1.100000 Total energy: -1184.884699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.884699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.884699 (E_RNA) where: Base-Base interactions energy: -714.263 where: short stacking energy: -315.729 Base-Backbone interact. energy: 0.304 local terms energy: -335.925547 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -81.590 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1041.440982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.440982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.840982 (E_RNA) where: Base-Base interactions energy: -590.847 where: short stacking energy: -252.856 Base-Backbone interact. energy: -2.674 local terms energy: -318.320462 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -76.720 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -931.440138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.440138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.240138 (E_RNA) where: Base-Base interactions energy: -517.000 where: short stacking energy: -232.723 Base-Backbone interact. energy: -1.926 local terms energy: -279.314250 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -940.581156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.581156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.781156 (E_RNA) where: Base-Base interactions energy: -528.322 where: short stacking energy: -237.050 Base-Backbone interact. energy: 1.115 local terms energy: -276.574134 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -872.755703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.755703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.155703 (E_RNA) where: Base-Base interactions energy: -476.614 where: short stacking energy: -213.639 Base-Backbone interact. energy: -1.246 local terms energy: -265.296223 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -846.171842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.171842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.171842 (E_RNA) where: Base-Base interactions energy: -466.204 where: short stacking energy: -208.567 Base-Backbone interact. energy: -0.727 local terms energy: -244.241116 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1406.868250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.868250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.868250 (E_RNA) where: Base-Base interactions energy: -899.888 where: short stacking energy: -379.847 Base-Backbone interact. energy: -0.215 local terms energy: -371.765163 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -72.369 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -107.112 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1356.787703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.787703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.987703 (E_RNA) where: Base-Base interactions energy: -831.014 where: short stacking energy: -352.870 Base-Backbone interact. energy: 0.929 local terms energy: -389.902199 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -81.828 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -105.919 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1312.592312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.592312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.592312 (E_RNA) where: Base-Base interactions energy: -810.009 where: short stacking energy: -343.803 Base-Backbone interact. energy: -0.631 local terms energy: -366.952253 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -76.885 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -109.183 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1286.008938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.008938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.208938 (E_RNA) where: Base-Base interactions energy: -796.060 where: short stacking energy: -356.314 Base-Backbone interact. energy: 1.907 local terms energy: -355.056440 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -93.754 Dist. restrs. and SS energy: -136.800 (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: 163 Temperature: 1.100000 Total energy: -1192.506321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.506321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.906321 (E_RNA) where: Base-Base interactions energy: -722.467 where: short stacking energy: -290.262 Base-Backbone interact. energy: 1.079 local terms energy: -341.518016 where: bonds (distance) C4'-P energy: -66.667 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1046.273409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.273409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.073409 (E_RNA) where: Base-Base interactions energy: -599.541 where: short stacking energy: -271.007 Base-Backbone interact. energy: 1.232 local terms energy: -314.764597 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: -133.200 (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: 163 Temperature: 1.200000 Total energy: -931.520073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.520073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.320073 (E_RNA) where: Base-Base interactions energy: -511.632 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.747 local terms energy: -285.940523 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -898.544867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.544867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.544867 (E_RNA) where: Base-Base interactions energy: -491.385 where: short stacking energy: -225.053 Base-Backbone interact. energy: -0.649 local terms energy: -271.510809 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -879.908948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.908948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.908948 (E_RNA) where: Base-Base interactions energy: -503.504 where: short stacking energy: -233.973 Base-Backbone interact. energy: -1.569 local terms energy: -239.835586 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: -135.000 (S_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: 163 Temperature: 1.350000 Total energy: -835.245236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.245236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.645236 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -185.006 Base-Backbone interact. energy: -1.200 local terms energy: -270.465915 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1399.434845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.434845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.234845 (E_RNA) where: Base-Base interactions energy: -876.996 where: short stacking energy: -359.891 Base-Backbone interact. energy: 4.011 local terms energy: -393.249869 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -86.786 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -106.106 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1343.875812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.875812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.075812 (E_RNA) where: Base-Base interactions energy: -835.102 where: short stacking energy: -348.464 Base-Backbone interact. energy: -2.265 local terms energy: -369.709004 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -60.806 tors. eta vs tors. theta energy: -101.875 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1300.426723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.426723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.226723 (E_RNA) where: Base-Base interactions energy: -807.432 where: short stacking energy: -343.491 Base-Backbone interact. energy: -0.929 local terms energy: -358.865059 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -105.248 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1272.183572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.183572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.983572 (E_RNA) where: Base-Base interactions energy: -795.995 where: short stacking energy: -348.288 Base-Backbone interact. energy: -0.195 local terms energy: -342.794018 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -94.213 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1219.222765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.222765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.222765 (E_RNA) where: Base-Base interactions energy: -756.474 where: short stacking energy: -321.191 Base-Backbone interact. energy: -2.566 local terms energy: -325.182073 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1065.588585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.588585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.588585 (E_RNA) where: Base-Base interactions energy: -631.375 where: short stacking energy: -268.435 Base-Backbone interact. energy: -0.604 local terms energy: -298.610010 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -909.544463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.544463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.544463 (E_RNA) where: Base-Base interactions energy: -505.445 where: short stacking energy: -235.727 Base-Backbone interact. energy: -1.776 local terms energy: -267.324180 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -878.580729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.580729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.380729 (E_RNA) where: Base-Base interactions energy: -479.614 where: short stacking energy: -218.302 Base-Backbone interact. energy: 0.257 local terms energy: -266.023555 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -886.097808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.097808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.297808 (E_RNA) where: Base-Base interactions energy: -463.559 where: short stacking energy: -205.375 Base-Backbone interact. energy: 2.511 local terms energy: -288.249468 where: bonds (distance) C4'-P energy: -71.412 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -820.370992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.370992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.370992 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.841 local terms energy: -259.772662 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1409.513395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.513395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.513395 (E_RNA) where: Base-Base interactions energy: -888.067 where: short stacking energy: -371.096 Base-Backbone interact. energy: -2.126 local terms energy: -384.319602 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -79.595 flat angles P-C4'-P energy: -56.662 tors. eta vs tors. theta energy: -106.226 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1360.630161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.630161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.830161 (E_RNA) where: Base-Base interactions energy: -835.562 where: short stacking energy: -354.909 Base-Backbone interact. energy: -1.655 local terms energy: -386.613163 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -104.454 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1311.721442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.721442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.521442 (E_RNA) where: Base-Base interactions energy: -808.769 where: short stacking energy: -344.435 Base-Backbone interact. energy: 3.803 local terms energy: -373.555268 where: bonds (distance) C4'-P energy: -72.096 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -52.388 tors. eta vs tors. theta energy: -96.814 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1212.490022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.490022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.690022 (E_RNA) where: Base-Base interactions energy: -738.199 where: short stacking energy: -304.471 Base-Backbone interact. energy: -0.196 local terms energy: -337.294333 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -74.629 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -82.337 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1231.037272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.037272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.637272 (E_RNA) where: Base-Base interactions energy: -762.580 where: short stacking energy: -329.517 Base-Backbone interact. energy: 3.821 local terms energy: -340.877667 where: bonds (distance) C4'-P energy: -66.365 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -90.699 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1068.488218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.488218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.288218 (E_RNA) where: Base-Base interactions energy: -648.534 where: short stacking energy: -277.602 Base-Backbone interact. energy: -0.065 local terms energy: -286.689858 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: -133.200 (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: 165 Temperature: 1.200000 Total energy: -893.256316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.256316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.256316 (E_RNA) where: Base-Base interactions energy: -483.411 where: short stacking energy: -215.632 Base-Backbone interact. energy: -2.122 local terms energy: -272.724054 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -877.653716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.653716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.853716 (E_RNA) where: Base-Base interactions energy: -472.616 where: short stacking energy: -224.815 Base-Backbone interact. energy: -1.950 local terms energy: -266.287569 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -861.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.549916 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -211.298 Base-Backbone interact. energy: 1.455 local terms energy: -281.747011 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -63.605 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -135.000 (S_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: 165 Temperature: 1.350000 Total energy: -836.895412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.895412 (E_RNA) where: Base-Base interactions energy: -458.110 where: short stacking energy: -222.926 Base-Backbone interact. energy: -0.590 local terms energy: -243.195246 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1400.133380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.133380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.933380 (E_RNA) where: Base-Base interactions energy: -885.898 where: short stacking energy: -356.741 Base-Backbone interact. energy: -0.585 local terms energy: -380.450489 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1344.724989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.724989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.724989 (E_RNA) where: Base-Base interactions energy: -836.152 where: short stacking energy: -354.478 Base-Backbone interact. energy: -2.046 local terms energy: -371.527220 where: bonds (distance) C4'-P energy: -76.948 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -78.692 flat angles P-C4'-P energy: -56.106 tors. eta vs tors. theta energy: -98.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1310.952190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.952190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.152190 (E_RNA) where: Base-Base interactions energy: -797.688 where: short stacking energy: -337.528 Base-Backbone interact. energy: -1.617 local terms energy: -374.846972 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -79.957 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -99.192 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1242.173940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.173940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.973940 (E_RNA) where: Base-Base interactions energy: -756.912 where: short stacking energy: -348.785 Base-Backbone interact. energy: 1.506 local terms energy: -353.568636 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -77.703 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -88.959 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1206.946170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.946170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.146170 (E_RNA) where: Base-Base interactions energy: -746.687 where: short stacking energy: -323.103 Base-Backbone interact. energy: 2.419 local terms energy: -325.877424 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -93.858 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1045.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.582967 (E_RNA) where: Base-Base interactions energy: -587.936 where: short stacking energy: -253.375 Base-Backbone interact. energy: -2.749 local terms energy: -319.897975 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -73.950 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -923.407403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.407403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.407403 (E_RNA) where: Base-Base interactions energy: -505.718 where: short stacking energy: -230.692 Base-Backbone interact. energy: 0.132 local terms energy: -282.820985 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -892.408816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.408816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.408816 (E_RNA) where: Base-Base interactions energy: -498.737 where: short stacking energy: -229.894 Base-Backbone interact. energy: 1.074 local terms energy: -259.745824 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -872.002224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.002224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.602224 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -215.929 Base-Backbone interact. energy: -1.413 local terms energy: -272.472788 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -828.846196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.846196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.046196 (E_RNA) where: Base-Base interactions energy: -449.329 where: short stacking energy: -200.669 Base-Backbone interact. energy: -1.029 local terms energy: -241.688164 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1393.379913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.379913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.579913 (E_RNA) where: Base-Base interactions energy: -866.439 where: short stacking energy: -353.626 Base-Backbone interact. energy: -1.610 local terms energy: -388.530595 where: bonds (distance) C4'-P energy: -77.186 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -99.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1338.882819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.882819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.882819 (E_RNA) where: Base-Base interactions energy: -834.455 where: short stacking energy: -348.142 Base-Backbone interact. energy: 1.207 local terms energy: -370.634069 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -99.891 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1324.433661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.433661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.433661 (E_RNA) where: Base-Base interactions energy: -851.077 where: short stacking energy: -345.270 Base-Backbone interact. energy: -1.206 local terms energy: -337.151050 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -99.760 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1290.502512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.502512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.502512 (E_RNA) where: Base-Base interactions energy: -776.475 where: short stacking energy: -340.574 Base-Backbone interact. energy: -0.173 local terms energy: -378.854613 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -104.254 Dist. restrs. and SS energy: -135.000 (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: 167 Temperature: 1.100000 Total energy: -1223.292817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.292817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.492817 (E_RNA) where: Base-Base interactions energy: -739.492 where: short stacking energy: -311.430 Base-Backbone interact. energy: -0.468 local terms energy: -346.532977 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -88.287 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1042.728943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.928943 (E_RNA) where: Base-Base interactions energy: -623.552 where: short stacking energy: -254.407 Base-Backbone interact. energy: 0.075 local terms energy: -282.451485 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -909.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.952791 (E_RNA) where: Base-Base interactions energy: -480.392 where: short stacking energy: -222.059 Base-Backbone interact. energy: -2.749 local terms energy: -289.811791 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -881.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.823757 (E_RNA) where: Base-Base interactions energy: -471.752 where: short stacking energy: -217.741 Base-Backbone interact. energy: -2.947 local terms energy: -275.124733 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -884.918973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.918973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.718973 (E_RNA) where: Base-Base interactions energy: -482.791 where: short stacking energy: -207.117 Base-Backbone interact. energy: -1.195 local terms energy: -267.732400 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -832.298187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.298187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.898187 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -191.653 Base-Backbone interact. energy: -0.999 local terms energy: -259.132181 where: bonds (distance) C4'-P energy: -68.493 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1405.327963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.327963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.127963 (E_RNA) where: Base-Base interactions energy: -882.854 where: short stacking energy: -369.310 Base-Backbone interact. energy: -0.807 local terms energy: -388.466761 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -75.868 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -100.085 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1359.759542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.759542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.359542 (E_RNA) where: Base-Base interactions energy: -828.828 where: short stacking energy: -354.085 Base-Backbone interact. energy: -1.615 local terms energy: -397.916942 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -83.258 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -106.127 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1341.551535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.551535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.551535 (E_RNA) where: Base-Base interactions energy: -816.654 where: short stacking energy: -353.681 Base-Backbone interact. energy: 0.007 local terms energy: -389.903859 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -73.769 flat angles C4'-P-C4' energy: -83.011 flat angles P-C4'-P energy: -59.044 tors. eta vs tors. theta energy: -108.575 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1306.579626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.779626 (E_RNA) where: Base-Base interactions energy: -807.321 where: short stacking energy: -322.891 Base-Backbone interact. energy: -0.558 local terms energy: -361.900391 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -75.979 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: -136.800 (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: 168 Temperature: 1.100000 Total energy: -1172.499105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.499105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.499105 (E_RNA) where: Base-Base interactions energy: -718.404 where: short stacking energy: -288.101 Base-Backbone interact. energy: 3.618 local terms energy: -322.713102 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1065.231066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.231066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.831066 (E_RNA) where: Base-Base interactions energy: -620.860 where: short stacking energy: -258.087 Base-Backbone interact. energy: -0.571 local terms energy: -312.400862 where: bonds (distance) C4'-P energy: -73.027 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -993.237787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.237787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.037787 (E_RNA) where: Base-Base interactions energy: -544.218 where: short stacking energy: -243.703 Base-Backbone interact. energy: 0.872 local terms energy: -316.691745 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -879.683384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.683384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883384 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -202.434 Base-Backbone interact. energy: 0.861 local terms energy: -275.921349 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -842.460160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.460160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.260160 (E_RNA) where: Base-Base interactions energy: -452.604 where: short stacking energy: -205.266 Base-Backbone interact. energy: 0.041 local terms energy: -256.696694 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -847.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.082992 (E_RNA) where: Base-Base interactions energy: -473.940 where: short stacking energy: -211.796 Base-Backbone interact. energy: -2.354 local terms energy: -239.789421 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1400.832046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.832046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.832046 (E_RNA) where: Base-Base interactions energy: -876.781 where: short stacking energy: -368.605 Base-Backbone interact. energy: -1.695 local terms energy: -387.356365 where: bonds (distance) C4'-P energy: -76.863 bonds (distance) P-C4' energy: -74.213 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -109.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1372.862667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.862667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.862667 (E_RNA) where: Base-Base interactions energy: -853.050 where: short stacking energy: -363.130 Base-Backbone interact. energy: -1.341 local terms energy: -383.472082 where: bonds (distance) C4'-P energy: -79.019 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -102.831 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1315.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.017789 (E_RNA) where: Base-Base interactions energy: -801.523 where: short stacking energy: -356.148 Base-Backbone interact. energy: -2.006 local terms energy: -378.489480 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -69.127 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -107.687 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1289.558905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.558905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.358905 (E_RNA) where: Base-Base interactions energy: -803.491 where: short stacking energy: -336.897 Base-Backbone interact. energy: -1.747 local terms energy: -351.120975 where: bonds (distance) C4'-P energy: -71.408 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -59.543 tors. eta vs tors. theta energy: -92.448 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1223.922324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.922324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.922324 (E_RNA) where: Base-Base interactions energy: -751.369 where: short stacking energy: -309.689 Base-Backbone interact. energy: -1.264 local terms energy: -336.289136 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -84.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1093.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.805917 (E_RNA) where: Base-Base interactions energy: -655.733 where: short stacking energy: -290.606 Base-Backbone interact. energy: 0.578 local terms energy: -306.651353 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1000.546830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.546830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.146830 (E_RNA) where: Base-Base interactions energy: -565.522 where: short stacking energy: -247.617 Base-Backbone interact. energy: -0.931 local terms energy: -302.693189 where: bonds (distance) C4'-P energy: -73.839 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -68.979 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -906.920175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.920175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.920175 (E_RNA) where: Base-Base interactions energy: -488.557 where: short stacking energy: -216.990 Base-Backbone interact. energy: 2.123 local terms energy: -285.486493 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -882.450997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.450997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.050997 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -215.830 Base-Backbone interact. energy: 1.103 local terms energy: -273.417455 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -849.151988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.151988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.551988 (E_RNA) where: Base-Base interactions energy: -465.431 where: short stacking energy: -197.397 Base-Backbone interact. energy: -0.687 local terms energy: -253.433744 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1411.131347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.131347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.331347 (E_RNA) where: Base-Base interactions energy: -884.964 where: short stacking energy: -379.152 Base-Backbone interact. energy: -0.793 local terms energy: -388.573908 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -108.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1354.963063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.963063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.163063 (E_RNA) where: Base-Base interactions energy: -847.384 where: short stacking energy: -377.311 Base-Backbone interact. energy: 2.409 local terms energy: -373.188122 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -74.490 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -103.658 Dist. restrs. and SS energy: -136.800 (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: 170 Temperature: 1.000000 Total energy: -1314.440101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.440101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.240101 (E_RNA) where: Base-Base interactions energy: -810.848 where: short stacking energy: -348.423 Base-Backbone interact. energy: -0.511 local terms energy: -369.880815 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -75.169 flat angles C4'-P-C4' energy: -81.388 flat angles P-C4'-P energy: -54.151 tors. eta vs tors. theta energy: -102.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1284.192330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.192330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.192330 (E_RNA) where: Base-Base interactions energy: -790.684 where: short stacking energy: -337.609 Base-Backbone interact. energy: -0.223 local terms energy: -358.285277 where: bonds (distance) C4'-P energy: -72.450 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: -135.000 (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: 170 Temperature: 1.100000 Total energy: -1227.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.108493 (E_RNA) where: Base-Base interactions energy: -758.270 where: short stacking energy: -313.135 Base-Backbone interact. energy: 1.170 local terms energy: -335.009196 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -83.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1089.968611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.968611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.168611 (E_RNA) where: Base-Base interactions energy: -629.853 where: short stacking energy: -264.536 Base-Backbone interact. energy: -2.710 local terms energy: -320.605098 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -82.660 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1013.316133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.316133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.116133 (E_RNA) where: Base-Base interactions energy: -567.556 where: short stacking energy: -252.486 Base-Backbone interact. energy: 2.370 local terms energy: -314.929995 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -878.677221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.677221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.877221 (E_RNA) where: Base-Base interactions energy: -485.578 where: short stacking energy: -222.038 Base-Backbone interact. energy: 1.346 local terms energy: -257.645134 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -869.143308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.143308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.743308 (E_RNA) where: Base-Base interactions energy: -469.135 where: short stacking energy: -214.156 Base-Backbone interact. energy: -1.391 local terms energy: -267.217257 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -838.678485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.678485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.078485 (E_RNA) where: Base-Base interactions energy: -459.510 where: short stacking energy: -193.705 Base-Backbone interact. energy: -0.269 local terms energy: -249.299451 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1427.543921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.543921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.543921 (E_RNA) where: Base-Base interactions energy: -877.849 where: short stacking energy: -377.133 Base-Backbone interact. energy: 1.778 local terms energy: -416.473698 where: bonds (distance) C4'-P energy: -83.111 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -87.181 flat angles P-C4'-P energy: -65.630 tors. eta vs tors. theta energy: -107.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1368.550142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.550142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.550142 (E_RNA) where: Base-Base interactions energy: -847.764 where: short stacking energy: -366.689 Base-Backbone interact. energy: -0.460 local terms energy: -385.326668 where: bonds (distance) C4'-P energy: -73.698 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -108.485 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1313.823429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.823429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.023429 (E_RNA) where: Base-Base interactions energy: -823.885 where: short stacking energy: -345.924 Base-Backbone interact. energy: -1.379 local terms energy: -351.759503 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -81.167 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1305.339336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.339336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.539336 (E_RNA) where: Base-Base interactions energy: -804.153 where: short stacking energy: -367.107 Base-Backbone interact. energy: 3.537 local terms energy: -367.923751 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -53.779 tors. eta vs tors. theta energy: -113.724 Dist. restrs. and SS energy: -136.800 (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: 171 Temperature: 1.100000 Total energy: -1225.674790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.674790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.674790 (E_RNA) where: Base-Base interactions energy: -722.468 where: short stacking energy: -317.281 Base-Backbone interact. energy: -1.975 local terms energy: -366.231631 where: bonds (distance) C4'-P energy: -79.920 bonds (distance) P-C4' energy: -78.923 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -88.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1071.352495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.352495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.552495 (E_RNA) where: Base-Base interactions energy: -625.301 where: short stacking energy: -259.193 Base-Backbone interact. energy: -1.188 local terms energy: -308.063589 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -78.932 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1002.189318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.189318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.989318 (E_RNA) where: Base-Base interactions energy: -567.282 where: short stacking energy: -256.708 Base-Backbone interact. energy: 2.094 local terms energy: -303.801011 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -885.818146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.818146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.618146 (E_RNA) where: Base-Base interactions energy: -484.028 where: short stacking energy: -213.621 Base-Backbone interact. energy: -0.921 local terms energy: -276.669312 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -867.863036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.863036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.863036 (E_RNA) where: Base-Base interactions energy: -472.075 where: short stacking energy: -216.828 Base-Backbone interact. energy: 0.804 local terms energy: -261.592192 where: bonds (distance) C4'-P energy: -73.118 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -889.366683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.366683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.966683 (E_RNA) where: Base-Base interactions energy: -475.992 where: short stacking energy: -227.270 Base-Backbone interact. energy: -0.243 local terms energy: -281.731882 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1430.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.663960 (E_RNA) where: Base-Base interactions energy: -896.258 where: short stacking energy: -374.254 Base-Backbone interact. energy: -2.007 local terms energy: -395.399290 where: bonds (distance) C4'-P energy: -77.703 bonds (distance) P-C4' energy: -71.150 flat angles C4'-P-C4' energy: -76.201 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -112.013 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1387.262077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.262077 (E_RNA) where: Base-Base interactions energy: -864.654 where: short stacking energy: -369.902 Base-Backbone interact. energy: -1.057 local terms energy: -386.550889 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -81.270 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -115.585 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1318.898811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.898811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.898811 (E_RNA) where: Base-Base interactions energy: -811.323 where: short stacking energy: -357.355 Base-Backbone interact. energy: -0.052 local terms energy: -372.523489 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -82.967 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -106.671 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1316.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.067465 (E_RNA) where: Base-Base interactions energy: -805.340 where: short stacking energy: -345.679 Base-Backbone interact. energy: -2.277 local terms energy: -372.450660 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -78.888 flat angles P-C4'-P energy: -59.286 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: -136.800 (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: 172 Temperature: 1.100000 Total energy: -1226.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.099561 (E_RNA) where: Base-Base interactions energy: -753.304 where: short stacking energy: -312.512 Base-Backbone interact. energy: -0.063 local terms energy: -336.732096 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -73.221 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1064.369559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.369559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.369559 (E_RNA) where: Base-Base interactions energy: -636.054 where: short stacking energy: -263.202 Base-Backbone interact. energy: -1.269 local terms energy: -292.046997 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -977.897739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.897739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.897739 (E_RNA) where: Base-Base interactions energy: -557.713 where: short stacking energy: -237.370 Base-Backbone interact. energy: -1.727 local terms energy: -283.457254 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -878.024053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.024053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.624053 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -191.872 Base-Backbone interact. energy: -1.866 local terms energy: -305.825464 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -854.542499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.542499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.142499 (E_RNA) where: Base-Base interactions energy: -456.118 where: short stacking energy: -195.543 Base-Backbone interact. energy: -0.976 local terms energy: -266.047909 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -827.453478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.453478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.653478 (E_RNA) where: Base-Base interactions energy: -457.072 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.648 local terms energy: -232.933432 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1393.013637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.013637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.813637 (E_RNA) where: Base-Base interactions energy: -884.534 where: short stacking energy: -369.154 Base-Backbone interact. energy: 0.113 local terms energy: -375.392721 where: bonds (distance) C4'-P energy: -70.627 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -81.385 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -100.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1323.505533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.505533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.305533 (E_RNA) where: Base-Base interactions energy: -813.233 where: short stacking energy: -339.458 Base-Backbone interact. energy: -1.085 local terms energy: -375.987134 where: bonds (distance) C4'-P energy: -74.775 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1343.764773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.764773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.764773 (E_RNA) where: Base-Base interactions energy: -836.545 where: short stacking energy: -350.086 Base-Backbone interact. energy: -1.374 local terms energy: -370.845651 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1268.433556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.433556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.433556 (E_RNA) where: Base-Base interactions energy: -763.249 where: short stacking energy: -334.537 Base-Backbone interact. energy: 0.960 local terms energy: -371.144062 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -82.427 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: -135.000 (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: 173 Temperature: 1.100000 Total energy: -1207.862307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.862307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.662307 (E_RNA) where: Base-Base interactions energy: -728.416 where: short stacking energy: -308.692 Base-Backbone interact. energy: -1.292 local terms energy: -344.954389 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -91.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1067.111341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.111341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.111341 (E_RNA) where: Base-Base interactions energy: -620.604 where: short stacking energy: -271.030 Base-Backbone interact. energy: -0.500 local terms energy: -311.007031 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -980.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.080433 (E_RNA) where: Base-Base interactions energy: -542.179 where: short stacking energy: -232.659 Base-Backbone interact. energy: -0.504 local terms energy: -304.397054 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -880.233438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.233438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.233438 (E_RNA) where: Base-Base interactions energy: -475.981 where: short stacking energy: -220.373 Base-Backbone interact. energy: 0.825 local terms energy: -270.077107 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -882.889545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.889545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.889545 (E_RNA) where: Base-Base interactions energy: -471.843 where: short stacking energy: -212.689 Base-Backbone interact. energy: -1.283 local terms energy: -274.763727 where: bonds (distance) C4'-P energy: -65.727 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: -135.000 (S_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: 173 Temperature: 1.350000 Total energy: -850.293090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.293090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.493090 (E_RNA) where: Base-Base interactions energy: -457.059 where: short stacking energy: -209.529 Base-Backbone interact. energy: -0.232 local terms energy: -265.202028 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1391.850831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.850831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.050831 (E_RNA) where: Base-Base interactions energy: -851.867 where: short stacking energy: -357.893 Base-Backbone interact. energy: -4.895 local terms energy: -398.288617 where: bonds (distance) C4'-P energy: -74.246 bonds (distance) P-C4' energy: -77.443 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -106.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1365.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.460740 (E_RNA) where: Base-Base interactions energy: -836.610 where: short stacking energy: -342.036 Base-Backbone interact. energy: -0.995 local terms energy: -392.855260 where: bonds (distance) C4'-P energy: -76.358 bonds (distance) P-C4' energy: -76.990 flat angles C4'-P-C4' energy: -82.917 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -101.454 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1312.880543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.880543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.680543 (E_RNA) where: Base-Base interactions energy: -804.187 where: short stacking energy: -338.574 Base-Backbone interact. energy: -2.293 local terms energy: -373.200622 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -76.803 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -98.400 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1264.907042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.907042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.707042 (E_RNA) where: Base-Base interactions energy: -791.251 where: short stacking energy: -335.193 Base-Backbone interact. energy: 0.802 local terms energy: -341.257354 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -101.589 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1240.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.724731 (E_RNA) where: Base-Base interactions energy: -768.002 where: short stacking energy: -336.624 Base-Backbone interact. energy: -2.109 local terms energy: -333.613507 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -92.427 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1088.109207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.109207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.109207 (E_RNA) where: Base-Base interactions energy: -640.715 where: short stacking energy: -272.939 Base-Backbone interact. energy: -1.374 local terms energy: -311.020055 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -57.529 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -993.869036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.869036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.869036 (E_RNA) where: Base-Base interactions energy: -563.220 where: short stacking energy: -252.154 Base-Backbone interact. energy: -1.870 local terms energy: -293.779753 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -921.918033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.918033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.718033 (E_RNA) where: Base-Base interactions energy: -494.405 where: short stacking energy: -231.353 Base-Backbone interact. energy: -0.275 local terms energy: -294.037671 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -875.314822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.314822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.914822 (E_RNA) where: Base-Base interactions energy: -470.776 where: short stacking energy: -220.601 Base-Backbone interact. energy: -0.901 local terms energy: -272.237752 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -857.322846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.322846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.122846 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -192.809 Base-Backbone interact. energy: -1.115 local terms energy: -285.344685 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -68.592 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1406.459816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.459816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.659816 (E_RNA) where: Base-Base interactions energy: -875.730 where: short stacking energy: -371.135 Base-Backbone interact. energy: -0.158 local terms energy: -393.771624 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -80.515 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -103.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1355.307722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.307722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.307722 (E_RNA) where: Base-Base interactions energy: -835.575 where: short stacking energy: -365.782 Base-Backbone interact. energy: -1.588 local terms energy: -383.144861 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -62.943 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1318.197265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.397265 (E_RNA) where: Base-Base interactions energy: -826.883 where: short stacking energy: -350.865 Base-Backbone interact. energy: 1.957 local terms energy: -356.472055 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -84.619 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -97.822 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1275.440935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.440935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.640935 (E_RNA) where: Base-Base interactions energy: -790.847 where: short stacking energy: -327.259 Base-Backbone interact. energy: 3.834 local terms energy: -351.628342 where: bonds (distance) C4'-P energy: -65.070 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -77.059 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 1.100000 Total energy: -1208.361179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.361179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.161179 (E_RNA) where: Base-Base interactions energy: -747.299 where: short stacking energy: -305.516 Base-Backbone interact. energy: -1.263 local terms energy: -326.599611 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -83.399 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1069.191162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.191162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.991162 (E_RNA) where: Base-Base interactions energy: -629.862 where: short stacking energy: -279.035 Base-Backbone interact. energy: -1.452 local terms energy: -304.676460 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: -133.200 (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: 175 Temperature: 1.200000 Total energy: -989.809689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.809689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.809689 (E_RNA) where: Base-Base interactions energy: -560.122 where: short stacking energy: -243.878 Base-Backbone interact. energy: 1.925 local terms energy: -296.613090 where: bonds (distance) C4'-P energy: -70.087 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -897.367892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.367892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.167892 (E_RNA) where: Base-Base interactions energy: -497.960 where: short stacking energy: -259.501 Base-Backbone interact. energy: 0.993 local terms energy: -267.200683 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -867.372658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.372658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.172658 (E_RNA) where: Base-Base interactions energy: -456.812 where: short stacking energy: -218.424 Base-Backbone interact. energy: 0.498 local terms energy: -277.858540 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -819.522867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.522867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.922867 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -183.472 Base-Backbone interact. energy: -1.545 local terms energy: -258.270609 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1416.867672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.867672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.867672 (E_RNA) where: Base-Base interactions energy: -898.141 where: short stacking energy: -388.218 Base-Backbone interact. energy: -1.262 local terms energy: -382.464885 where: bonds (distance) C4'-P energy: -74.198 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -103.697 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1349.108204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.108204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.308204 (E_RNA) where: Base-Base interactions energy: -838.545 where: short stacking energy: -355.815 Base-Backbone interact. energy: 3.592 local terms energy: -377.355191 where: bonds (distance) C4'-P energy: -75.519 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -82.794 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -99.733 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1329.967363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.967363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.967363 (E_RNA) where: Base-Base interactions energy: -813.575 where: short stacking energy: -361.006 Base-Backbone interact. energy: -1.052 local terms energy: -380.339920 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -75.584 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -107.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1260.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.491865 (E_RNA) where: Base-Base interactions energy: -764.832 where: short stacking energy: -331.218 Base-Backbone interact. energy: -0.395 local terms energy: -364.265247 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -80.841 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -103.081 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1228.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.714267 (E_RNA) where: Base-Base interactions energy: -755.269 where: short stacking energy: -311.361 Base-Backbone interact. energy: 1.106 local terms energy: -337.550567 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -80.351 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -80.011 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1050.252353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.252353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.252353 (E_RNA) where: Base-Base interactions energy: -618.667 where: short stacking energy: -285.662 Base-Backbone interact. energy: 0.250 local terms energy: -296.835106 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -83.075 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1002.567918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.567918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.567918 (E_RNA) where: Base-Base interactions energy: -561.126 where: short stacking energy: -245.562 Base-Backbone interact. energy: 0.283 local terms energy: -306.725147 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -899.515451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.515451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.315451 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -221.626 Base-Backbone interact. energy: -1.195 local terms energy: -278.877272 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -865.445702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.445702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.245702 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -201.864 Base-Backbone interact. energy: 1.290 local terms energy: -282.372126 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -837.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.508953 (E_RNA) where: Base-Base interactions energy: -456.960 where: short stacking energy: -201.637 Base-Backbone interact. energy: -2.230 local terms energy: -245.318701 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -68.131 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1418.456188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.456188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.256188 (E_RNA) where: Base-Base interactions energy: -901.879 where: short stacking energy: -380.429 Base-Backbone interact. energy: 0.749 local terms energy: -384.126672 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -86.309 flat angles P-C4'-P energy: -59.731 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1368.505010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.505010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.505010 (E_RNA) where: Base-Base interactions energy: -851.918 where: short stacking energy: -372.860 Base-Backbone interact. energy: -3.217 local terms energy: -378.369651 where: bonds (distance) C4'-P energy: -72.144 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -76.596 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -98.052 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1315.637837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.637837 (E_RNA) where: Base-Base interactions energy: -788.255 where: short stacking energy: -348.141 Base-Backbone interact. energy: -0.920 local terms energy: -391.463248 where: bonds (distance) C4'-P energy: -74.297 bonds (distance) P-C4' energy: -75.929 flat angles C4'-P-C4' energy: -79.687 flat angles P-C4'-P energy: -57.666 tors. eta vs tors. theta energy: -103.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1283.909547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.909547 (E_RNA) where: Base-Base interactions energy: -809.410 where: short stacking energy: -366.074 Base-Backbone interact. energy: 0.026 local terms energy: -339.525887 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -101.863 Dist. restrs. and SS energy: -135.000 (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: 177 Temperature: 1.100000 Total energy: -1218.755839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.755839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.555839 (E_RNA) where: Base-Base interactions energy: -741.375 where: short stacking energy: -324.706 Base-Backbone interact. energy: 0.723 local terms energy: -344.903032 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -91.836 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1082.717224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.717224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.517224 (E_RNA) where: Base-Base interactions energy: -652.772 where: short stacking energy: -287.614 Base-Backbone interact. energy: -0.824 local terms energy: -295.921882 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -78.482 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: -133.200 (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: 177 Temperature: 1.200000 Total energy: -986.324128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.324128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.124128 (E_RNA) where: Base-Base interactions energy: -554.074 where: short stacking energy: -238.962 Base-Backbone interact. energy: 2.179 local terms energy: -301.229060 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -883.865343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.865343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.865343 (E_RNA) where: Base-Base interactions energy: -473.139 where: short stacking energy: -222.953 Base-Backbone interact. energy: -0.295 local terms energy: -275.431472 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -866.305021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.305021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.305021 (E_RNA) where: Base-Base interactions energy: -466.754 where: short stacking energy: -218.113 Base-Backbone interact. energy: -1.985 local terms energy: -262.566116 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: -135.000 (S_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: 177 Temperature: 1.350000 Total energy: -836.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.152709 (E_RNA) where: Base-Base interactions energy: -458.192 where: short stacking energy: -200.439 Base-Backbone interact. energy: 2.228 local terms energy: -244.189013 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1396.528372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.528372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.528372 (E_RNA) where: Base-Base interactions energy: -867.472 where: short stacking energy: -351.592 Base-Backbone interact. energy: -1.643 local terms energy: -392.413171 where: bonds (distance) C4'-P energy: -75.620 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -82.874 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -108.436 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1359.397212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.397212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.597212 (E_RNA) where: Base-Base interactions energy: -843.551 where: short stacking energy: -366.428 Base-Backbone interact. energy: -1.261 local terms energy: -377.784819 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -81.478 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -101.542 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1289.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.214565 (E_RNA) where: Base-Base interactions energy: -776.853 where: short stacking energy: -337.894 Base-Backbone interact. energy: -1.869 local terms energy: -373.492674 where: bonds (distance) C4'-P energy: -68.222 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1248.476710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.476710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.476710 (E_RNA) where: Base-Base interactions energy: -765.887 where: short stacking energy: -316.848 Base-Backbone interact. energy: -2.352 local terms energy: -345.237269 where: bonds (distance) C4'-P energy: -67.308 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -60.000 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: -135.000 (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: 178 Temperature: 1.100000 Total energy: -1214.335828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.335828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.335828 (E_RNA) where: Base-Base interactions energy: -751.466 where: short stacking energy: -323.871 Base-Backbone interact. energy: -5.343 local terms energy: -322.527806 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1081.438279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.438279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.238279 (E_RNA) where: Base-Base interactions energy: -649.573 where: short stacking energy: -268.756 Base-Backbone interact. energy: 3.125 local terms energy: -301.789970 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: -133.200 (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: 178 Temperature: 1.200000 Total energy: -973.373483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.373483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.973483 (E_RNA) where: Base-Base interactions energy: -555.179 where: short stacking energy: -232.551 Base-Backbone interact. energy: -0.100 local terms energy: -286.694573 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -885.840036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.840036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.440036 (E_RNA) where: Base-Base interactions energy: -482.868 where: short stacking energy: -239.554 Base-Backbone interact. energy: 0.586 local terms energy: -272.157994 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -854.256876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.256876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.456876 (E_RNA) where: Base-Base interactions energy: -454.911 where: short stacking energy: -219.772 Base-Backbone interact. energy: -1.335 local terms energy: -261.210844 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -815.630571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.630571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.030571 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -186.506 Base-Backbone interact. energy: -1.465 local terms energy: -244.372058 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1383.057790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.057790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.257790 (E_RNA) where: Base-Base interactions energy: -870.003 where: short stacking energy: -370.305 Base-Backbone interact. energy: -1.489 local terms energy: -374.765557 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -109.743 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1358.959140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.959140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.159140 (E_RNA) where: Base-Base interactions energy: -839.029 where: short stacking energy: -367.305 Base-Backbone interact. energy: -1.079 local terms energy: -382.051537 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -79.491 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -114.705 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1299.893665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.893665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.893665 (E_RNA) where: Base-Base interactions energy: -777.318 where: short stacking energy: -348.981 Base-Backbone interact. energy: 0.694 local terms energy: -388.270448 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -77.652 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -113.635 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1308.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.814967 (E_RNA) where: Base-Base interactions energy: -812.243 where: short stacking energy: -348.381 Base-Backbone interact. energy: -1.268 local terms energy: -360.303296 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -94.790 Dist. restrs. and SS energy: -135.000 (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: 179 Temperature: 1.100000 Total energy: -1194.244286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.244286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.244286 (E_RNA) where: Base-Base interactions energy: -726.819 where: short stacking energy: -301.610 Base-Backbone interact. energy: 2.107 local terms energy: -334.532438 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -83.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1092.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.192016 (E_RNA) where: Base-Base interactions energy: -640.795 where: short stacking energy: -266.381 Base-Backbone interact. energy: -0.894 local terms energy: -315.503266 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -989.295497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.295497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.895497 (E_RNA) where: Base-Base interactions energy: -549.385 where: short stacking energy: -248.668 Base-Backbone interact. energy: -2.283 local terms energy: -306.227720 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -894.369033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.369033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.569033 (E_RNA) where: Base-Base interactions energy: -477.654 where: short stacking energy: -213.833 Base-Backbone interact. energy: -0.097 local terms energy: -279.818201 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -853.394914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.394914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.594914 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -186.087 Base-Backbone interact. energy: 0.847 local terms energy: -271.806139 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -74.868 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -828.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.819163 (E_RNA) where: Base-Base interactions energy: -457.980 where: short stacking energy: -192.921 Base-Backbone interact. energy: 0.272 local terms energy: -243.110880 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1395.218290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.218290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.218290 (E_RNA) where: Base-Base interactions energy: -871.943 where: short stacking energy: -364.881 Base-Backbone interact. energy: -1.688 local terms energy: -386.587328 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -109.297 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1370.996100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.996100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.396100 (E_RNA) where: Base-Base interactions energy: -862.935 where: short stacking energy: -377.527 Base-Backbone interact. energy: -0.650 local terms energy: -377.811845 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -82.707 flat angles P-C4'-P energy: -58.651 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1333.158540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.158540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.958540 (E_RNA) where: Base-Base interactions energy: -817.910 where: short stacking energy: -358.718 Base-Backbone interact. energy: -1.885 local terms energy: -380.164077 where: bonds (distance) C4'-P energy: -64.311 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -86.509 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -106.720 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1247.143161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.143161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.143161 (E_RNA) where: Base-Base interactions energy: -752.803 where: short stacking energy: -332.911 Base-Backbone interact. energy: 3.656 local terms energy: -362.996006 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -97.413 Dist. restrs. and SS energy: -135.000 (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: 180 Temperature: 1.100000 Total energy: -1194.629034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.629034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.629034 (E_RNA) where: Base-Base interactions energy: -727.290 where: short stacking energy: -306.207 Base-Backbone interact. energy: -0.888 local terms energy: -331.450164 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1078.041588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.041588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.241588 (E_RNA) where: Base-Base interactions energy: -621.246 where: short stacking energy: -267.978 Base-Backbone interact. energy: -0.157 local terms energy: -319.838399 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -985.604019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.604019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.604019 (E_RNA) where: Base-Base interactions energy: -564.068 where: short stacking energy: -248.614 Base-Backbone interact. energy: -0.224 local terms energy: -286.311172 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -885.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.003954 (E_RNA) where: Base-Base interactions energy: -486.705 where: short stacking energy: -227.719 Base-Backbone interact. energy: -1.294 local terms energy: -264.005284 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -887.685891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.685891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.085891 (E_RNA) where: Base-Base interactions energy: -506.889 where: short stacking energy: -225.608 Base-Backbone interact. energy: -0.509 local terms energy: -250.687877 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -845.294425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.294425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.094425 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -191.072 Base-Backbone interact. energy: -1.228 local terms energy: -262.569477 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1422.463159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.463159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.663159 (E_RNA) where: Base-Base interactions energy: -883.663 where: short stacking energy: -368.659 Base-Backbone interact. energy: -1.309 local terms energy: -400.691103 where: bonds (distance) C4'-P energy: -82.550 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -103.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1369.072273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.072273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.072273 (E_RNA) where: Base-Base interactions energy: -861.942 where: short stacking energy: -349.085 Base-Backbone interact. energy: -1.340 local terms energy: -370.790889 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -81.899 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -103.263 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1328.786518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.786518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.986518 (E_RNA) where: Base-Base interactions energy: -820.161 where: short stacking energy: -332.352 Base-Backbone interact. energy: -1.141 local terms energy: -370.685137 where: bonds (distance) C4'-P energy: -78.286 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -98.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1231.655743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.655743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.855743 (E_RNA) where: Base-Base interactions energy: -732.188 where: short stacking energy: -317.399 Base-Backbone interact. energy: -1.081 local terms energy: -361.586694 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -91.618 Dist. restrs. and SS energy: -136.800 (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: 181 Temperature: 1.100000 Total energy: -1210.471009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.471009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.271009 (E_RNA) where: Base-Base interactions energy: -738.389 where: short stacking energy: -305.158 Base-Backbone interact. energy: -2.918 local terms energy: -335.964142 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -93.589 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1063.096532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.096532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.696532 (E_RNA) where: Base-Base interactions energy: -611.514 where: short stacking energy: -261.104 Base-Backbone interact. energy: -1.194 local terms energy: -318.988950 where: bonds (distance) C4'-P energy: -73.440 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -999.765141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.765141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.365141 (E_RNA) where: Base-Base interactions energy: -566.606 where: short stacking energy: -262.598 Base-Backbone interact. energy: -2.023 local terms energy: -299.736680 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -72.297 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -926.127346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.127346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.327346 (E_RNA) where: Base-Base interactions energy: -513.058 where: short stacking energy: -216.325 Base-Backbone interact. energy: 0.694 local terms energy: -276.963580 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -845.881240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.881240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.881240 (E_RNA) where: Base-Base interactions energy: -455.926 where: short stacking energy: -195.549 Base-Backbone interact. energy: 0.486 local terms energy: -255.441025 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: -135.000 (S_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: 181 Temperature: 1.350000 Total energy: -841.491890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.491890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.491890 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -186.623 Base-Backbone interact. energy: -1.469 local terms energy: -255.721730 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1416.797684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.797684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.997684 (E_RNA) where: Base-Base interactions energy: -897.684 where: short stacking energy: -356.338 Base-Backbone interact. energy: 4.076 local terms energy: -386.390001 where: bonds (distance) C4'-P energy: -77.937 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -86.509 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -105.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1361.944360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.944360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.144360 (E_RNA) where: Base-Base interactions energy: -846.328 where: short stacking energy: -359.818 Base-Backbone interact. energy: -1.610 local terms energy: -377.205764 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -69.984 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -102.231 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.000000 Total energy: -1325.271821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.271821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.471821 (E_RNA) where: Base-Base interactions energy: -820.516 where: short stacking energy: -344.668 Base-Backbone interact. energy: -2.516 local terms energy: -365.440284 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1252.791550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.791550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.791550 (E_RNA) where: Base-Base interactions energy: -772.269 where: short stacking energy: -328.423 Base-Backbone interact. energy: 1.435 local terms energy: -346.957726 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: -135.000 (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: 182 Temperature: 1.100000 Total energy: -1201.148993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.148993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.348993 (E_RNA) where: Base-Base interactions energy: -720.927 where: short stacking energy: -298.192 Base-Backbone interact. energy: -0.663 local terms energy: -342.759324 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1043.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.140170 (E_RNA) where: Base-Base interactions energy: -629.187 where: short stacking energy: -273.163 Base-Backbone interact. energy: 0.113 local terms energy: -279.066442 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -984.839901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.839901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.839901 (E_RNA) where: Base-Base interactions energy: -568.868 where: short stacking energy: -247.361 Base-Backbone interact. energy: 0.087 local terms energy: -281.058970 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -854.175796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.175796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.375796 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -187.893 Base-Backbone interact. energy: 1.013 local terms energy: -268.618360 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -853.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.045250 (E_RNA) where: Base-Base interactions energy: -458.274 where: short stacking energy: -207.134 Base-Backbone interact. energy: -0.537 local terms energy: -259.234068 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -831.113648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.113648 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -181.162 Base-Backbone interact. energy: -0.355 local terms energy: -264.165227 where: bonds (distance) C4'-P energy: -71.072 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1434.642197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.642197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.442197 (E_RNA) where: Base-Base interactions energy: -914.732 where: short stacking energy: -381.111 Base-Backbone interact. energy: -2.239 local terms energy: -384.471432 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -107.763 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1381.266165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.266165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.266165 (E_RNA) where: Base-Base interactions energy: -843.947 where: short stacking energy: -352.318 Base-Backbone interact. energy: -0.116 local terms energy: -402.203116 where: bonds (distance) C4'-P energy: -76.884 bonds (distance) P-C4' energy: -76.453 flat angles C4'-P-C4' energy: -86.297 flat angles P-C4'-P energy: -62.155 tors. eta vs tors. theta energy: -100.415 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1296.227059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.227059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.227059 (E_RNA) where: Base-Base interactions energy: -789.271 where: short stacking energy: -337.161 Base-Backbone interact. energy: -0.787 local terms energy: -371.168802 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -81.058 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -93.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1279.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.432015 (E_RNA) where: Base-Base interactions energy: -784.504 where: short stacking energy: -366.489 Base-Backbone interact. energy: -0.365 local terms energy: -366.562846 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -78.184 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -107.046 Dist. restrs. and SS energy: -127.800 (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: 183 Temperature: 1.100000 Total energy: -1199.274025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.274025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.474025 (E_RNA) where: Base-Base interactions energy: -727.872 where: short stacking energy: -296.667 Base-Backbone interact. energy: 0.798 local terms energy: -335.400115 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1079.088034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.088034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.088034 (E_RNA) where: Base-Base interactions energy: -603.819 where: short stacking energy: -280.716 Base-Backbone interact. energy: -0.735 local terms energy: -339.533467 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1021.165790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.165790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.365790 (E_RNA) where: Base-Base interactions energy: -585.306 where: short stacking energy: -255.477 Base-Backbone interact. energy: 0.540 local terms energy: -299.599721 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -857.180650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.180650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.980650 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -205.125 Base-Backbone interact. energy: 5.726 local terms energy: -277.422209 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -869.982632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.982632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.182632 (E_RNA) where: Base-Base interactions energy: -459.197 where: short stacking energy: -213.306 Base-Backbone interact. energy: 0.008 local terms energy: -273.994280 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -859.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.567321 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -207.959 Base-Backbone interact. energy: 0.333 local terms energy: -274.968969 where: bonds (distance) C4'-P energy: -72.607 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1407.382237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.382237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.382237 (E_RNA) where: Base-Base interactions energy: -871.069 where: short stacking energy: -386.999 Base-Backbone interact. energy: -1.432 local terms energy: -399.881852 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -74.003 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -114.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1429.446266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.446266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.446266 (E_RNA) where: Base-Base interactions energy: -905.051 where: short stacking energy: -370.252 Base-Backbone interact. energy: -1.727 local terms energy: -387.668101 where: bonds (distance) C4'-P energy: -75.453 bonds (distance) P-C4' energy: -72.754 flat angles C4'-P-C4' energy: -76.372 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -107.369 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1292.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.028672 (E_RNA) where: Base-Base interactions energy: -786.673 where: short stacking energy: -352.393 Base-Backbone interact. energy: -0.259 local terms energy: -369.096783 where: bonds (distance) C4'-P energy: -68.358 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -85.390 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -96.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1242.613612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.613612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.413612 (E_RNA) where: Base-Base interactions energy: -764.564 where: short stacking energy: -357.133 Base-Backbone interact. energy: -1.327 local terms energy: -343.522903 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1241.588286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.588286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.788286 (E_RNA) where: Base-Base interactions energy: -749.872 where: short stacking energy: -327.657 Base-Backbone interact. energy: -1.061 local terms energy: -353.855999 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -72.441 flat angles C4'-P-C4' energy: -80.989 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1079.838551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.838551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.838551 (E_RNA) where: Base-Base interactions energy: -620.303 where: short stacking energy: -259.204 Base-Backbone interact. energy: -2.728 local terms energy: -321.807440 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -74.276 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -973.577719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.577719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.577719 (E_RNA) where: Base-Base interactions energy: -545.225 where: short stacking energy: -232.905 Base-Backbone interact. energy: -2.184 local terms energy: -291.168754 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -883.056030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.056030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.656030 (E_RNA) where: Base-Base interactions energy: -477.856 where: short stacking energy: -235.174 Base-Backbone interact. energy: -1.140 local terms energy: -272.659192 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -74.537 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -888.494420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.494420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.294420 (E_RNA) where: Base-Base interactions energy: -479.962 where: short stacking energy: -224.117 Base-Backbone interact. energy: -1.066 local terms energy: -274.266156 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -846.348488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.348488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.948488 (E_RNA) where: Base-Base interactions energy: -459.674 where: short stacking energy: -200.797 Base-Backbone interact. energy: -1.183 local terms energy: -254.091751 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1424.930743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.130743 (E_RNA) where: Base-Base interactions energy: -890.468 where: short stacking energy: -377.915 Base-Backbone interact. energy: -1.396 local terms energy: -396.267074 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -86.081 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -116.046 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1404.344832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.344832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.144832 (E_RNA) where: Base-Base interactions energy: -901.583 where: short stacking energy: -372.321 Base-Backbone interact. energy: 0.755 local terms energy: -370.316869 where: bonds (distance) C4'-P energy: -68.736 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -84.898 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -104.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1294.324740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.324740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.324740 (E_RNA) where: Base-Base interactions energy: -798.626 where: short stacking energy: -342.945 Base-Backbone interact. energy: 0.487 local terms energy: -361.185409 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -74.642 flat angles P-C4'-P energy: -60.310 tors. eta vs tors. theta energy: -94.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1250.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.016144 (E_RNA) where: Base-Base interactions energy: -755.761 where: short stacking energy: -338.963 Base-Backbone interact. energy: 1.359 local terms energy: -364.614911 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -71.029 flat angles C4'-P-C4' energy: -76.024 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -99.197 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1241.796190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.796190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.796190 (E_RNA) where: Base-Base interactions energy: -764.520 where: short stacking energy: -315.319 Base-Backbone interact. energy: -1.574 local terms energy: -340.702151 where: bonds (distance) C4'-P energy: -68.780 bonds (distance) P-C4' energy: -70.929 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1103.064300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.064300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.064300 (E_RNA) where: Base-Base interactions energy: -642.437 where: short stacking energy: -284.532 Base-Backbone interact. energy: -0.868 local terms energy: -324.758901 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1010.277373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.277373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.277373 (E_RNA) where: Base-Base interactions energy: -591.022 where: short stacking energy: -274.957 Base-Backbone interact. energy: -0.608 local terms energy: -283.646596 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -877.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.482901 (E_RNA) where: Base-Base interactions energy: -484.210 where: short stacking energy: -220.170 Base-Backbone interact. energy: -1.749 local terms energy: -261.523825 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -891.972696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.972696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.972696 (E_RNA) where: Base-Base interactions energy: -518.799 where: short stacking energy: -234.303 Base-Backbone interact. energy: -1.334 local terms energy: -236.839778 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -823.599746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.599746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.199746 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -191.236 Base-Backbone interact. energy: -1.127 local terms energy: -246.832510 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1429.573262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.573262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.573262 (E_RNA) where: Base-Base interactions energy: -921.050 where: short stacking energy: -368.677 Base-Backbone interact. energy: -2.548 local terms energy: -370.975946 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -105.852 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1373.808730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.808730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.808730 (E_RNA) where: Base-Base interactions energy: -870.377 where: short stacking energy: -366.796 Base-Backbone interact. energy: 0.324 local terms energy: -368.756139 where: bonds (distance) C4'-P energy: -70.447 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -107.044 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1292.621565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.621565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.421565 (E_RNA) where: Base-Base interactions energy: -805.896 where: short stacking energy: -353.520 Base-Backbone interact. energy: -1.248 local terms energy: -352.278160 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -98.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1261.655503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.655503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.655503 (E_RNA) where: Base-Base interactions energy: -760.331 where: short stacking energy: -339.621 Base-Backbone interact. energy: -2.384 local terms energy: -363.939924 where: bonds (distance) C4'-P energy: -73.713 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -98.949 Dist. restrs. and SS energy: -135.000 (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: 186 Temperature: 1.100000 Total energy: -1233.651952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.651952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.651952 (E_RNA) where: Base-Base interactions energy: -764.157 where: short stacking energy: -315.278 Base-Backbone interact. energy: -1.660 local terms energy: -332.835725 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -91.929 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1072.513727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.513727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.713727 (E_RNA) where: Base-Base interactions energy: -616.403 where: short stacking energy: -280.268 Base-Backbone interact. energy: -1.805 local terms energy: -317.505785 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -68.596 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -78.563 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1017.486680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.486680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.086680 (E_RNA) where: Base-Base interactions energy: -592.978 where: short stacking energy: -262.378 Base-Backbone interact. energy: -0.932 local terms energy: -292.176607 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -880.791436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.791436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.591436 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -213.344 Base-Backbone interact. energy: -1.186 local terms energy: -295.972130 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -842.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.132325 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -190.736 Base-Backbone interact. energy: 1.131 local terms energy: -275.435606 where: bonds (distance) C4'-P energy: -67.198 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -852.644067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.844067 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -209.834 Base-Backbone interact. energy: -0.950 local terms energy: -248.163963 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1454.438128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.438128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.638128 (E_RNA) where: Base-Base interactions energy: -927.208 where: short stacking energy: -388.438 Base-Backbone interact. energy: -3.945 local terms energy: -386.485187 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -71.060 flat angles C4'-P-C4' energy: -81.851 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -109.070 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1371.435436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.435436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.435436 (E_RNA) where: Base-Base interactions energy: -863.542 where: short stacking energy: -370.041 Base-Backbone interact. energy: -2.244 local terms energy: -370.649102 where: bonds (distance) C4'-P energy: -75.134 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -107.484 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1306.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.178325 (E_RNA) where: Base-Base interactions energy: -800.563 where: short stacking energy: -350.078 Base-Backbone interact. energy: 2.551 local terms energy: -373.166576 where: bonds (distance) C4'-P energy: -67.756 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -84.816 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -101.734 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1275.280909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.280909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.480909 (E_RNA) where: Base-Base interactions energy: -776.467 where: short stacking energy: -353.644 Base-Backbone interact. energy: -2.331 local terms energy: -359.682813 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: -136.800 (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: 187 Temperature: 1.100000 Total energy: -1203.829415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.829415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.829415 (E_RNA) where: Base-Base interactions energy: -760.343 where: short stacking energy: -294.572 Base-Backbone interact. energy: -0.188 local terms energy: -308.298141 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1090.005220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.005220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.805220 (E_RNA) where: Base-Base interactions energy: -649.393 where: short stacking energy: -262.084 Base-Backbone interact. energy: -3.749 local terms energy: -303.662723 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -133.200 (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: 187 Temperature: 1.200000 Total energy: -987.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.715559 (E_RNA) where: Base-Base interactions energy: -570.370 where: short stacking energy: -240.172 Base-Backbone interact. energy: 2.393 local terms energy: -287.738587 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -890.634950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.634950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.834950 (E_RNA) where: Base-Base interactions energy: -488.729 where: short stacking energy: -207.262 Base-Backbone interact. energy: 1.743 local terms energy: -275.849101 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -80.225 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -848.917472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.917472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.517472 (E_RNA) where: Base-Base interactions energy: -452.316 where: short stacking energy: -202.277 Base-Backbone interact. energy: 2.783 local terms energy: -267.984443 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -73.570 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -841.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.640894 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -189.207 Base-Backbone interact. energy: -0.850 local terms energy: -287.902950 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1459.230377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.230377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.230377 (E_RNA) where: Base-Base interactions energy: -928.772 where: short stacking energy: -383.219 Base-Backbone interact. energy: -2.817 local terms energy: -392.641945 where: bonds (distance) C4'-P energy: -74.643 bonds (distance) P-C4' energy: -73.910 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -111.528 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1383.508934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.508934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.308934 (E_RNA) where: Base-Base interactions energy: -869.859 where: short stacking energy: -370.890 Base-Backbone interact. energy: -0.618 local terms energy: -379.832242 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -104.929 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1289.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.986292 (E_RNA) where: Base-Base interactions energy: -790.222 where: short stacking energy: -348.382 Base-Backbone interact. energy: -1.385 local terms energy: -361.379239 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -71.738 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -99.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1267.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.567852 (E_RNA) where: Base-Base interactions energy: -783.412 where: short stacking energy: -350.376 Base-Backbone interact. energy: -2.055 local terms energy: -345.100858 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -105.455 Dist. restrs. and SS energy: -136.800 (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: 188 Temperature: 1.100000 Total energy: -1190.924265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.924265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.924265 (E_RNA) where: Base-Base interactions energy: -740.553 where: short stacking energy: -286.377 Base-Backbone interact. energy: -3.183 local terms energy: -312.188285 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1077.195192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.195192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.395192 (E_RNA) where: Base-Base interactions energy: -639.489 where: short stacking energy: -274.360 Base-Backbone interact. energy: -0.395 local terms energy: -300.511558 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -70.782 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -989.293990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.293990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.493990 (E_RNA) where: Base-Base interactions energy: -574.916 where: short stacking energy: -260.473 Base-Backbone interact. energy: -0.706 local terms energy: -276.872368 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -866.455058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.455058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.255058 (E_RNA) where: Base-Base interactions energy: -455.823 where: short stacking energy: -200.350 Base-Backbone interact. energy: -0.490 local terms energy: -276.941781 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -845.139233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.139233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.539233 (E_RNA) where: Base-Base interactions energy: -459.120 where: short stacking energy: -202.154 Base-Backbone interact. energy: 0.049 local terms energy: -256.468491 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -835.811239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.811239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.811239 (E_RNA) where: Base-Base interactions energy: -449.259 where: short stacking energy: -205.480 Base-Backbone interact. energy: -1.045 local terms energy: -250.506950 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1462.506472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.506472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.506472 (E_RNA) where: Base-Base interactions energy: -929.964 where: short stacking energy: -374.045 Base-Backbone interact. energy: 3.687 local terms energy: -401.229401 where: bonds (distance) C4'-P energy: -69.166 bonds (distance) P-C4' energy: -75.403 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -63.502 tors. eta vs tors. theta energy: -107.264 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1377.832105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.832105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.032105 (E_RNA) where: Base-Base interactions energy: -858.180 where: short stacking energy: -365.323 Base-Backbone interact. energy: 0.946 local terms energy: -383.798209 where: bonds (distance) C4'-P energy: -76.257 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -79.156 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -101.353 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1293.970738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.970738 (E_RNA) where: Base-Base interactions energy: -780.805 where: short stacking energy: -372.342 Base-Backbone interact. energy: -2.290 local terms energy: -375.875523 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -112.703 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1263.920569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.120569 (E_RNA) where: Base-Base interactions energy: -767.642 where: short stacking energy: -335.295 Base-Backbone interact. energy: -1.691 local terms energy: -357.787501 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -95.527 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.100000 Total energy: -1191.531972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.331972 (E_RNA) where: Base-Base interactions energy: -720.601 where: short stacking energy: -311.170 Base-Backbone interact. energy: -1.489 local terms energy: -336.241506 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -55.551 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1076.671222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.671222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.871222 (E_RNA) where: Base-Base interactions energy: -642.862 where: short stacking energy: -248.095 Base-Backbone interact. energy: -1.073 local terms energy: -295.936676 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1003.236868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.236868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.036868 (E_RNA) where: Base-Base interactions energy: -566.037 where: short stacking energy: -263.209 Base-Backbone interact. energy: -1.505 local terms energy: -302.494268 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -871.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.024627 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -210.724 Base-Backbone interact. energy: -0.093 local terms energy: -278.831552 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -860.501444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.501444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.901444 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -189.053 Base-Backbone interact. energy: -1.432 local terms energy: -278.312619 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -819.287944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.287944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.087944 (E_RNA) where: Base-Base interactions energy: -458.908 where: short stacking energy: -201.869 Base-Backbone interact. energy: 0.693 local terms energy: -227.872641 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1449.437505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.437505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.437505 (E_RNA) where: Base-Base interactions energy: -931.067 where: short stacking energy: -385.202 Base-Backbone interact. energy: -0.977 local terms energy: -382.392871 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -70.147 flat angles C4'-P-C4' energy: -83.885 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -102.802 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1380.118172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.118172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.318172 (E_RNA) where: Base-Base interactions energy: -857.127 where: short stacking energy: -371.839 Base-Backbone interact. energy: -1.421 local terms energy: -384.769993 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -81.829 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -106.318 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.000000 Total energy: -1275.814182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.814182 (E_RNA) where: Base-Base interactions energy: -794.101 where: short stacking energy: -343.747 Base-Backbone interact. energy: -3.955 local terms energy: -342.758906 where: bonds (distance) C4'-P energy: -77.532 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -95.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1267.252566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.252566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.452566 (E_RNA) where: Base-Base interactions energy: -766.900 where: short stacking energy: -327.548 Base-Backbone interact. energy: -1.813 local terms energy: -361.739607 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -78.158 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.100000 Total energy: -1162.140749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.140749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.940749 (E_RNA) where: Base-Base interactions energy: -702.643 where: short stacking energy: -305.172 Base-Backbone interact. energy: -1.406 local terms energy: -324.892018 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1046.490582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.490582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.290582 (E_RNA) where: Base-Base interactions energy: -619.548 where: short stacking energy: -256.398 Base-Backbone interact. energy: -1.379 local terms energy: -292.363491 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: -133.200 (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: 190 Temperature: 1.200000 Total energy: -983.833524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.833524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.633524 (E_RNA) where: Base-Base interactions energy: -564.648 where: short stacking energy: -242.212 Base-Backbone interact. energy: 0.735 local terms energy: -286.721100 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -68.900 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -891.343562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.343562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.943562 (E_RNA) where: Base-Base interactions energy: -490.440 where: short stacking energy: -222.336 Base-Backbone interact. energy: -1.922 local terms energy: -267.580924 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -876.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.161422 (E_RNA) where: Base-Base interactions energy: -466.765 where: short stacking energy: -222.798 Base-Backbone interact. energy: -2.451 local terms energy: -273.945867 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -828.739146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.739146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.739146 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -204.322 Base-Backbone interact. energy: -1.728 local terms energy: -241.692776 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1447.443675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.443675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.443675 (E_RNA) where: Base-Base interactions energy: -905.310 where: short stacking energy: -368.702 Base-Backbone interact. energy: -1.643 local terms energy: -405.491232 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -78.743 flat angles C4'-P-C4' energy: -85.505 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1357.911134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.911134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.711134 (E_RNA) where: Base-Base interactions energy: -851.178 where: short stacking energy: -361.219 Base-Backbone interact. energy: -0.307 local terms energy: -373.226391 where: bonds (distance) C4'-P energy: -77.738 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -84.531 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -102.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1294.643820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.643820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.643820 (E_RNA) where: Base-Base interactions energy: -804.929 where: short stacking energy: -342.712 Base-Backbone interact. energy: 0.218 local terms energy: -354.932585 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -71.944 flat angles C4'-P-C4' energy: -73.568 flat angles P-C4'-P energy: -55.591 tors. eta vs tors. theta energy: -94.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1264.223932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.223932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.223932 (E_RNA) where: Base-Base interactions energy: -781.363 where: short stacking energy: -332.483 Base-Backbone interact. energy: 0.272 local terms energy: -348.132436 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -95.332 Dist. restrs. and SS energy: -135.000 (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: 191 Temperature: 1.100000 Total energy: -1182.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.067255 (E_RNA) where: Base-Base interactions energy: -729.511 where: short stacking energy: -313.617 Base-Backbone interact. energy: 2.461 local terms energy: -324.017633 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -80.827 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1055.348533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.348533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.148533 (E_RNA) where: Base-Base interactions energy: -617.395 where: short stacking energy: -271.839 Base-Backbone interact. energy: 3.413 local terms energy: -308.166542 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -74.363 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: -133.200 (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: 191 Temperature: 1.200000 Total energy: -993.130896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.130896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.330896 (E_RNA) where: Base-Base interactions energy: -566.838 where: short stacking energy: -258.548 Base-Backbone interact. energy: 0.569 local terms energy: -290.061837 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -880.540039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.540039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.540039 (E_RNA) where: Base-Base interactions energy: -470.956 where: short stacking energy: -219.029 Base-Backbone interact. energy: -2.515 local terms energy: -272.069319 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -853.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.090531 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -218.466 Base-Backbone interact. energy: 0.349 local terms energy: -255.654948 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -834.599690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.599690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.999690 (E_RNA) where: Base-Base interactions energy: -469.977 where: short stacking energy: -217.951 Base-Backbone interact. energy: 2.863 local terms energy: -237.885304 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1467.875513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.875513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.875513 (E_RNA) where: Base-Base interactions energy: -932.580 where: short stacking energy: -372.540 Base-Backbone interact. energy: -3.125 local terms energy: -397.170358 where: bonds (distance) C4'-P energy: -75.570 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -62.083 tors. eta vs tors. theta energy: -116.923 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1370.127494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.127494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.927494 (E_RNA) where: Base-Base interactions energy: -867.815 where: short stacking energy: -366.793 Base-Backbone interact. energy: -3.189 local terms energy: -365.923562 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -87.171 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -99.535 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1293.370918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.370918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.570918 (E_RNA) where: Base-Base interactions energy: -781.377 where: short stacking energy: -348.675 Base-Backbone interact. energy: 3.228 local terms energy: -378.422249 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -56.327 tors. eta vs tors. theta energy: -94.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1269.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.571365 (E_RNA) where: Base-Base interactions energy: -777.317 where: short stacking energy: -331.583 Base-Backbone interact. energy: -0.077 local terms energy: -359.177640 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -99.768 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1147.187596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.187596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.187596 (E_RNA) where: Base-Base interactions energy: -697.595 where: short stacking energy: -278.646 Base-Backbone interact. energy: 0.731 local terms energy: -315.323236 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1035.175237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.175237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.975237 (E_RNA) where: Base-Base interactions energy: -605.202 where: short stacking energy: -265.521 Base-Backbone interact. energy: -1.135 local terms energy: -295.638489 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: -133.200 (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: 192 Temperature: 1.200000 Total energy: -976.663981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.663981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.663981 (E_RNA) where: Base-Base interactions energy: -555.209 where: short stacking energy: -240.508 Base-Backbone interact. energy: -2.481 local terms energy: -283.974498 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -893.685522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.685522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.085522 (E_RNA) where: Base-Base interactions energy: -506.775 where: short stacking energy: -226.312 Base-Backbone interact. energy: 0.535 local terms energy: -257.845449 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -875.989510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.989510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.189510 (E_RNA) where: Base-Base interactions energy: -471.616 where: short stacking energy: -204.695 Base-Backbone interact. energy: -0.309 local terms energy: -267.265095 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -858.963580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.963580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.363580 (E_RNA) where: Base-Base interactions energy: -497.405 where: short stacking energy: -219.143 Base-Backbone interact. energy: -0.349 local terms energy: -231.609204 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1463.547971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.547971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.547971 (E_RNA) where: Base-Base interactions energy: -919.814 where: short stacking energy: -373.003 Base-Backbone interact. energy: 0.029 local terms energy: -408.762751 where: bonds (distance) C4'-P energy: -73.559 bonds (distance) P-C4' energy: -77.743 flat angles C4'-P-C4' energy: -88.112 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -110.983 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1380.490477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.490477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.690477 (E_RNA) where: Base-Base interactions energy: -854.166 where: short stacking energy: -369.350 Base-Backbone interact. energy: -1.031 local terms energy: -388.493747 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -110.839 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1281.551723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.551723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.751723 (E_RNA) where: Base-Base interactions energy: -806.089 where: short stacking energy: -348.040 Base-Backbone interact. energy: -2.733 local terms energy: -335.930638 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -98.804 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1285.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.482750 (E_RNA) where: Base-Base interactions energy: -784.238 where: short stacking energy: -336.056 Base-Backbone interact. energy: -1.179 local terms energy: -363.065549 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -94.441 Dist. restrs. and SS energy: -136.800 (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: 193 Temperature: 1.100000 Total energy: -1171.134113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.134113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.334113 (E_RNA) where: Base-Base interactions energy: -711.857 where: short stacking energy: -293.899 Base-Backbone interact. energy: -2.941 local terms energy: -319.536444 where: bonds (distance) C4'-P energy: -65.808 bonds (distance) P-C4' energy: -68.063 flat angles C4'-P-C4' energy: -73.050 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -80.125 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1003.143635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.143635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.343635 (E_RNA) where: Base-Base interactions energy: -575.816 where: short stacking energy: -240.851 Base-Backbone interact. energy: -1.387 local terms energy: -289.141113 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -77.090 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1017.961868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.961868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.161868 (E_RNA) where: Base-Base interactions energy: -580.611 where: short stacking energy: -250.053 Base-Backbone interact. energy: -1.290 local terms energy: -299.260129 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -61.392 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -867.633843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.633843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.033843 (E_RNA) where: Base-Base interactions energy: -482.199 where: short stacking energy: -216.441 Base-Backbone interact. energy: -1.520 local terms energy: -254.314897 where: bonds (distance) C4'-P energy: -61.268 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -885.239402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.239402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.239402 (E_RNA) where: Base-Base interactions energy: -473.466 where: short stacking energy: -213.743 Base-Backbone interact. energy: -1.759 local terms energy: -275.013987 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -850.545459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.545459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.945459 (E_RNA) where: Base-Base interactions energy: -461.716 where: short stacking energy: -195.136 Base-Backbone interact. energy: -1.128 local terms energy: -258.101721 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1397.013523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.013523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.213523 (E_RNA) where: Base-Base interactions energy: -888.339 where: short stacking energy: -370.807 Base-Backbone interact. energy: -1.545 local terms energy: -370.329986 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -102.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1423.335890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.335890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.535890 (E_RNA) where: Base-Base interactions energy: -902.668 where: short stacking energy: -358.802 Base-Backbone interact. energy: 0.649 local terms energy: -384.517482 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -89.118 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -110.014 Dist. restrs. and SS energy: -136.800 (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: 194 Temperature: 1.000000 Total energy: -1299.359628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.159628 (E_RNA) where: Base-Base interactions energy: -797.238 where: short stacking energy: -350.959 Base-Backbone interact. energy: 0.495 local terms energy: -369.416052 where: bonds (distance) C4'-P energy: -71.837 bonds (distance) P-C4' energy: -64.237 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -94.660 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1253.091178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.091178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.691178 (E_RNA) where: Base-Base interactions energy: -750.912 where: short stacking energy: -335.043 Base-Backbone interact. energy: -1.343 local terms energy: -369.436174 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -73.389 flat angles C4'-P-C4' energy: -78.047 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -95.598 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1221.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.612502 (E_RNA) where: Base-Base interactions energy: -756.695 where: short stacking energy: -326.073 Base-Backbone interact. energy: -0.917 local terms energy: -329.000620 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1002.631953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.631953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.231953 (E_RNA) where: Base-Base interactions energy: -577.282 where: short stacking energy: -271.650 Base-Backbone interact. energy: 1.954 local terms energy: -295.904229 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -67.193 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1034.307741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.307741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.507741 (E_RNA) where: Base-Base interactions energy: -594.625 where: short stacking energy: -265.167 Base-Backbone interact. energy: -0.966 local terms energy: -301.916318 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -860.687370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.687370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.487370 (E_RNA) where: Base-Base interactions energy: -458.194 where: short stacking energy: -216.213 Base-Backbone interact. energy: -2.323 local terms energy: -266.970057 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -864.786927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.786927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.786927 (E_RNA) where: Base-Base interactions energy: -487.279 where: short stacking energy: -204.290 Base-Backbone interact. energy: 1.230 local terms energy: -243.737588 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: -135.000 (S_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: 194 Temperature: 1.350000 Total energy: -850.706356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.706356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.106356 (E_RNA) where: Base-Base interactions energy: -476.486 where: short stacking energy: -207.889 Base-Backbone interact. energy: 1.866 local terms energy: -246.485583 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1396.531822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.531822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.731822 (E_RNA) where: Base-Base interactions energy: -871.755 where: short stacking energy: -376.089 Base-Backbone interact. energy: -1.116 local terms energy: -386.860900 where: bonds (distance) C4'-P energy: -74.626 bonds (distance) P-C4' energy: -76.630 flat angles C4'-P-C4' energy: -78.445 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -104.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1415.494582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.494582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.294582 (E_RNA) where: Base-Base interactions energy: -885.364 where: short stacking energy: -367.542 Base-Backbone interact. energy: -3.539 local terms energy: -393.392146 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -81.855 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -108.993 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1305.193275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.193275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.393275 (E_RNA) where: Base-Base interactions energy: -796.287 where: short stacking energy: -355.306 Base-Backbone interact. energy: -0.545 local terms energy: -371.561658 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -89.614 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -98.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1258.013379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.013379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.213379 (E_RNA) where: Base-Base interactions energy: -775.694 where: short stacking energy: -326.903 Base-Backbone interact. energy: -2.770 local terms energy: -342.749732 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -75.829 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -89.491 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1238.411833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.411833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.011833 (E_RNA) where: Base-Base interactions energy: -753.245 where: short stacking energy: -346.187 Base-Backbone interact. energy: -0.333 local terms energy: -353.433581 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -101.743 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1081.114860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.114860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.114860 (E_RNA) where: Base-Base interactions energy: -641.512 where: short stacking energy: -248.692 Base-Backbone interact. energy: -1.102 local terms energy: -303.500905 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -988.725741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.725741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.925741 (E_RNA) where: Base-Base interactions energy: -565.606 where: short stacking energy: -252.828 Base-Backbone interact. energy: -0.669 local terms energy: -285.651162 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -902.613893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.613893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.413893 (E_RNA) where: Base-Base interactions energy: -497.002 where: short stacking energy: -234.655 Base-Backbone interact. energy: 2.464 local terms energy: -274.875037 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -846.477896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.477896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.277896 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -191.252 Base-Backbone interact. energy: 5.595 local terms energy: -296.299148 where: bonds (distance) C4'-P energy: -67.648 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -834.496385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.496385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.696385 (E_RNA) where: Base-Base interactions energy: -447.013 where: short stacking energy: -188.441 Base-Backbone interact. energy: -1.948 local terms energy: -248.735642 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1402.192498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.192498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.392498 (E_RNA) where: Base-Base interactions energy: -871.891 where: short stacking energy: -378.489 Base-Backbone interact. energy: -1.493 local terms energy: -392.009074 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -74.164 flat angles C4'-P-C4' energy: -86.543 flat angles P-C4'-P energy: -59.262 tors. eta vs tors. theta energy: -108.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1374.096107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.096107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.896107 (E_RNA) where: Base-Base interactions energy: -850.021 where: short stacking energy: -369.338 Base-Backbone interact. energy: -3.065 local terms energy: -387.810654 where: bonds (distance) C4'-P energy: -75.550 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -59.616 tors. eta vs tors. theta energy: -98.921 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1328.940196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.940196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.940196 (E_RNA) where: Base-Base interactions energy: -827.252 where: short stacking energy: -365.187 Base-Backbone interact. energy: 1.020 local terms energy: -367.707858 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -81.340 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -102.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1271.820855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.820855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.020855 (E_RNA) where: Base-Base interactions energy: -792.289 where: short stacking energy: -342.106 Base-Backbone interact. energy: 0.181 local terms energy: -342.912879 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -97.357 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1154.291850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.291850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.091850 (E_RNA) where: Base-Base interactions energy: -685.886 where: short stacking energy: -303.188 Base-Backbone interact. energy: -1.729 local terms energy: -333.477831 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1065.649624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.649624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.249624 (E_RNA) where: Base-Base interactions energy: -622.194 where: short stacking energy: -271.465 Base-Backbone interact. energy: -1.258 local terms energy: -310.797534 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1017.542923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.542923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.742923 (E_RNA) where: Base-Base interactions energy: -609.014 where: short stacking energy: -272.620 Base-Backbone interact. energy: 0.846 local terms energy: -272.574735 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -894.466958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.466958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.466958 (E_RNA) where: Base-Base interactions energy: -482.786 where: short stacking energy: -225.029 Base-Backbone interact. energy: 7.173 local terms energy: -283.854284 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -864.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.831427 (E_RNA) where: Base-Base interactions energy: -489.300 where: short stacking energy: -208.300 Base-Backbone interact. energy: -0.276 local terms energy: -241.255719 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -856.114182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.114182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514182 (E_RNA) where: Base-Base interactions energy: -456.836 where: short stacking energy: -205.021 Base-Backbone interact. energy: 1.470 local terms energy: -271.147770 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1408.977352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.977352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.977352 (E_RNA) where: Base-Base interactions energy: -886.113 where: short stacking energy: -366.742 Base-Backbone interact. energy: 0.157 local terms energy: -388.020459 where: bonds (distance) C4'-P energy: -72.222 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -84.432 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -107.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1368.689860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.489860 (E_RNA) where: Base-Base interactions energy: -839.445 where: short stacking energy: -382.174 Base-Backbone interact. energy: -0.439 local terms energy: -395.605948 where: bonds (distance) C4'-P energy: -81.243 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -58.303 tors. eta vs tors. theta energy: -112.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1345.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.230576 (E_RNA) where: Base-Base interactions energy: -851.229 where: short stacking energy: -367.169 Base-Backbone interact. energy: -2.042 local terms energy: -354.959139 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -65.970 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -107.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1284.042241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.042241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.042241 (E_RNA) where: Base-Base interactions energy: -810.197 where: short stacking energy: -346.604 Base-Backbone interact. energy: -0.088 local terms energy: -338.756838 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -73.734 flat angles C4'-P-C4' energy: -74.557 flat angles P-C4'-P energy: -46.942 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1164.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.799361 (E_RNA) where: Base-Base interactions energy: -705.080 where: short stacking energy: -305.835 Base-Backbone interact. energy: -2.515 local terms energy: -322.204837 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -69.629 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -85.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1069.439214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.439214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.639214 (E_RNA) where: Base-Base interactions energy: -613.926 where: short stacking energy: -275.491 Base-Backbone interact. energy: -1.258 local terms energy: -317.454549 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -77.969 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -999.476743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.476743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.676743 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -240.871 Base-Backbone interact. energy: -2.384 local terms energy: -317.887502 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -71.114 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -876.532750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.532750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.532750 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -198.961 Base-Backbone interact. energy: -0.572 local terms energy: -277.837355 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -849.227519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.827519 (E_RNA) where: Base-Base interactions energy: -476.327 where: short stacking energy: -191.849 Base-Backbone interact. energy: 3.708 local terms energy: -245.207828 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -841.306847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.306847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.306847 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -202.429 Base-Backbone interact. energy: -0.499 local terms energy: -255.187238 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1397.900153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.900153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.900153 (E_RNA) where: Base-Base interactions energy: -862.096 where: short stacking energy: -373.275 Base-Backbone interact. energy: 0.299 local terms energy: -401.102889 where: bonds (distance) C4'-P energy: -72.545 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -82.928 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1337.387865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.387865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.587865 (E_RNA) where: Base-Base interactions energy: -833.859 where: short stacking energy: -342.710 Base-Backbone interact. energy: -1.088 local terms energy: -365.640694 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -98.250 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1319.241345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.241345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.041345 (E_RNA) where: Base-Base interactions energy: -814.485 where: short stacking energy: -357.383 Base-Backbone interact. energy: -0.573 local terms energy: -370.983147 where: bonds (distance) C4'-P energy: -75.462 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -82.393 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -99.252 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1269.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.417357 (E_RNA) where: Base-Base interactions energy: -812.183 where: short stacking energy: -344.921 Base-Backbone interact. energy: -2.342 local terms energy: -319.892686 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -51.758 tors. eta vs tors. theta energy: -91.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1154.210788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.210788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.210788 (E_RNA) where: Base-Base interactions energy: -698.907 where: short stacking energy: -304.355 Base-Backbone interact. energy: -0.673 local terms energy: -319.631427 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1059.912960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.912960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.912960 (E_RNA) where: Base-Base interactions energy: -606.826 where: short stacking energy: -260.179 Base-Backbone interact. energy: -1.127 local terms energy: -316.959924 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -982.286793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.286793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.486793 (E_RNA) where: Base-Base interactions energy: -558.776 where: short stacking energy: -231.066 Base-Backbone interact. energy: -0.371 local terms energy: -286.339173 where: bonds (distance) C4'-P energy: -64.242 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -889.708416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.708416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.908416 (E_RNA) where: Base-Base interactions energy: -480.867 where: short stacking energy: -208.587 Base-Backbone interact. energy: -0.905 local terms energy: -271.136368 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -71.222 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -875.114355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.114355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.114355 (E_RNA) where: Base-Base interactions energy: -485.537 where: short stacking energy: -222.733 Base-Backbone interact. energy: 1.136 local terms energy: -255.713943 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -825.360674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.360674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.960674 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -202.615 Base-Backbone interact. energy: -1.132 local terms energy: -257.274311 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1394.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.451631 (E_RNA) where: Base-Base interactions energy: -868.104 where: short stacking energy: -371.655 Base-Backbone interact. energy: -1.917 local terms energy: -387.430104 where: bonds (distance) C4'-P energy: -78.333 bonds (distance) P-C4' energy: -70.872 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -108.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1371.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.960036 (E_RNA) where: Base-Base interactions energy: -846.673 where: short stacking energy: -369.668 Base-Backbone interact. energy: -1.409 local terms energy: -388.877514 where: bonds (distance) C4'-P energy: -74.066 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -108.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1332.607479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.607479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.607479 (E_RNA) where: Base-Base interactions energy: -830.351 where: short stacking energy: -340.877 Base-Backbone interact. energy: -2.497 local terms energy: -364.759345 where: bonds (distance) C4'-P energy: -63.708 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -98.527 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1264.503223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.503223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.303223 (E_RNA) where: Base-Base interactions energy: -787.580 where: short stacking energy: -336.262 Base-Backbone interact. energy: -1.487 local terms energy: -342.236241 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -67.329 flat angles C4'-P-C4' energy: -68.606 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -95.116 Dist. restrs. and SS energy: -133.200 (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: 199 Temperature: 1.100000 Total energy: -1123.269902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.269902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.269902 (E_RNA) where: Base-Base interactions energy: -669.552 where: short stacking energy: -286.744 Base-Backbone interact. energy: 0.750 local terms energy: -319.468260 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -77.093 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1062.506149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.506149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.706149 (E_RNA) where: Base-Base interactions energy: -612.144 where: short stacking energy: -255.729 Base-Backbone interact. energy: -0.694 local terms energy: -312.867804 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -69.278 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -994.354889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.354889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.554889 (E_RNA) where: Base-Base interactions energy: -551.762 where: short stacking energy: -242.322 Base-Backbone interact. energy: -0.997 local terms energy: -304.796361 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -74.262 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -929.166769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.766769 (E_RNA) where: Base-Base interactions energy: -505.597 where: short stacking energy: -221.950 Base-Backbone interact. energy: -1.447 local terms energy: -290.723293 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -68.396 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -865.564520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.564520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.764520 (E_RNA) where: Base-Base interactions energy: -463.438 where: short stacking energy: -200.620 Base-Backbone interact. energy: -2.080 local terms energy: -263.246621 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -862.031906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.031906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.631906 (E_RNA) where: Base-Base interactions energy: -462.580 where: short stacking energy: -192.970 Base-Backbone interact. energy: 1.716 local terms energy: -269.767295 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1370.442252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.442252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.642252 (E_RNA) where: Base-Base interactions energy: -853.792 where: short stacking energy: -372.213 Base-Backbone interact. energy: 0.052 local terms energy: -379.902302 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -80.777 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -108.014 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1375.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.426910 (E_RNA) where: Base-Base interactions energy: -865.338 where: short stacking energy: -377.227 Base-Backbone interact. energy: -0.643 local terms energy: -378.446042 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -105.545 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1340.377569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.377569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.577569 (E_RNA) where: Base-Base interactions energy: -852.950 where: short stacking energy: -342.276 Base-Backbone interact. energy: -3.018 local terms energy: -347.609099 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -75.280 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -97.766 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1295.430424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.430424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.630424 (E_RNA) where: Base-Base interactions energy: -806.291 where: short stacking energy: -325.128 Base-Backbone interact. energy: 2.199 local terms energy: -354.537647 where: bonds (distance) C4'-P energy: -66.672 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1190.663767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.663767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.863767 (E_RNA) where: Base-Base interactions energy: -716.194 where: short stacking energy: -304.562 Base-Backbone interact. energy: -2.554 local terms energy: -335.115441 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -82.243 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1077.497018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.497018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.297018 (E_RNA) where: Base-Base interactions energy: -636.546 where: short stacking energy: -272.334 Base-Backbone interact. energy: -0.747 local terms energy: -307.004137 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: -133.200 (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: 200 Temperature: 1.200000 Total energy: -966.594058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.594058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.394058 (E_RNA) where: Base-Base interactions energy: -526.925 where: short stacking energy: -242.591 Base-Backbone interact. energy: -1.916 local terms energy: -313.553258 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -55.578 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -899.898595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.898595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.498595 (E_RNA) where: Base-Base interactions energy: -491.810 where: short stacking energy: -214.642 Base-Backbone interact. energy: -2.751 local terms energy: -273.936707 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -863.550623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.550623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.550623 (E_RNA) where: Base-Base interactions energy: -468.724 where: short stacking energy: -217.276 Base-Backbone interact. energy: -1.215 local terms energy: -258.611239 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -135.000 (S_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: 200 Temperature: 1.350000 Total energy: -829.372519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.372519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.372519 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -191.590 Base-Backbone interact. energy: -1.245 local terms energy: -246.352854 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1381.993735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.993735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.993735 (E_RNA) where: Base-Base interactions energy: -847.988 where: short stacking energy: -373.142 Base-Backbone interact. energy: -1.080 local terms energy: -397.925405 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -85.851 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -112.013 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1351.106543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.106543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.106543 (E_RNA) where: Base-Base interactions energy: -841.569 where: short stacking energy: -364.403 Base-Backbone interact. energy: -1.771 local terms energy: -372.766251 where: bonds (distance) C4'-P energy: -74.066 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -105.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1332.720563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.720563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.520563 (E_RNA) where: Base-Base interactions energy: -835.990 where: short stacking energy: -365.651 Base-Backbone interact. energy: -0.488 local terms energy: -363.042556 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -101.373 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1277.175593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.175593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.975593 (E_RNA) where: Base-Base interactions energy: -776.894 where: short stacking energy: -326.496 Base-Backbone interact. energy: -3.793 local terms energy: -363.288180 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -98.533 Dist. restrs. and SS energy: -133.200 (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: 201 Temperature: 1.100000 Total energy: -1161.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.550346 (E_RNA) where: Base-Base interactions energy: -715.077 where: short stacking energy: -310.770 Base-Backbone interact. energy: 1.012 local terms energy: -312.485652 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -67.687 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -89.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1072.016920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.016920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.016920 (E_RNA) where: Base-Base interactions energy: -605.347 where: short stacking energy: -266.204 Base-Backbone interact. energy: -1.649 local terms energy: -330.021252 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -67.126 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -918.064710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.064710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.864710 (E_RNA) where: Base-Base interactions energy: -491.770 where: short stacking energy: -229.132 Base-Backbone interact. energy: -1.383 local terms energy: -291.711709 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -74.786 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -913.097425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.097425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.097425 (E_RNA) where: Base-Base interactions energy: -518.694 where: short stacking energy: -233.218 Base-Backbone interact. energy: -1.764 local terms energy: -257.639340 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -905.356568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.356568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.356568 (E_RNA) where: Base-Base interactions energy: -511.836 where: short stacking energy: -214.650 Base-Backbone interact. energy: 0.093 local terms energy: -258.613768 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: -135.000 (S_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: 201 Temperature: 1.350000 Total energy: -827.440874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.440874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.440874 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -204.814 Base-Backbone interact. energy: -2.171 local terms energy: -249.775961 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1397.871127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.871127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.071127 (E_RNA) where: Base-Base interactions energy: -847.640 where: short stacking energy: -378.027 Base-Backbone interact. energy: -0.936 local terms energy: -412.495709 where: bonds (distance) C4'-P energy: -81.733 bonds (distance) P-C4' energy: -76.116 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -65.192 tors. eta vs tors. theta energy: -112.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1351.658702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.658702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.458702 (E_RNA) where: Base-Base interactions energy: -849.057 where: short stacking energy: -358.170 Base-Backbone interact. energy: -2.222 local terms energy: -367.180437 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -85.842 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -100.979 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1333.137702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.137702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.137702 (E_RNA) where: Base-Base interactions energy: -840.999 where: short stacking energy: -357.762 Base-Backbone interact. energy: -2.216 local terms energy: -363.922007 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -59.794 tors. eta vs tors. theta energy: -99.299 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1315.914898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.914898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.114898 (E_RNA) where: Base-Base interactions energy: -823.038 where: short stacking energy: -356.491 Base-Backbone interact. energy: 1.092 local terms energy: -357.168344 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -96.100 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1127.651272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.651272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.451272 (E_RNA) where: Base-Base interactions energy: -673.009 where: short stacking energy: -298.862 Base-Backbone interact. energy: -1.019 local terms energy: -320.422870 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1035.572968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.572968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.372968 (E_RNA) where: Base-Base interactions energy: -618.363 where: short stacking energy: -275.803 Base-Backbone interact. energy: 1.613 local terms energy: -285.622802 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: -133.200 (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: 202 Temperature: 1.200000 Total energy: -928.476286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.476286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.476286 (E_RNA) where: Base-Base interactions energy: -495.710 where: short stacking energy: -241.058 Base-Backbone interact. energy: -0.526 local terms energy: -297.240462 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -892.031804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.031804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.631804 (E_RNA) where: Base-Base interactions energy: -496.206 where: short stacking energy: -226.154 Base-Backbone interact. energy: -1.203 local terms energy: -263.223225 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -864.007820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.007820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.407820 (E_RNA) where: Base-Base interactions energy: -459.800 where: short stacking energy: -207.817 Base-Backbone interact. energy: 0.442 local terms energy: -275.049365 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -847.855734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.855734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.855734 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -211.969 Base-Backbone interact. energy: 0.561 local terms energy: -249.238902 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1368.202610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.402610 (E_RNA) where: Base-Base interactions energy: -847.506 where: short stacking energy: -370.493 Base-Backbone interact. energy: -2.255 local terms energy: -381.641684 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -72.536 flat angles C4'-P-C4' energy: -78.983 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -110.634 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1367.958658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.958658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.758658 (E_RNA) where: Base-Base interactions energy: -859.124 where: short stacking energy: -362.831 Base-Backbone interact. energy: -2.202 local terms energy: -373.432826 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -99.976 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1252.798558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.798558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.798558 (E_RNA) where: Base-Base interactions energy: -774.486 where: short stacking energy: -323.640 Base-Backbone interact. energy: -1.265 local terms energy: -342.047832 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -74.364 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1266.389962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.389962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.189962 (E_RNA) where: Base-Base interactions energy: -767.896 where: short stacking energy: -323.006 Base-Backbone interact. energy: -2.970 local terms energy: -362.324096 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -82.195 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -100.799 Dist. restrs. and SS energy: -133.200 (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: 203 Temperature: 1.100000 Total energy: -1147.191189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.191189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.391189 (E_RNA) where: Base-Base interactions energy: -686.384 where: short stacking energy: -321.526 Base-Backbone interact. energy: -0.666 local terms energy: -323.341044 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -88.611 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1066.883002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.083002 (E_RNA) where: Base-Base interactions energy: -630.336 where: short stacking energy: -261.273 Base-Backbone interact. energy: 0.312 local terms energy: -300.059387 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -69.737 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -953.239444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.239444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.039444 (E_RNA) where: Base-Base interactions energy: -518.730 where: short stacking energy: -229.213 Base-Backbone interact. energy: 1.391 local terms energy: -302.701068 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -73.806 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -908.381136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.381136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.581136 (E_RNA) where: Base-Base interactions energy: -494.524 where: short stacking energy: -221.895 Base-Backbone interact. energy: -0.402 local terms energy: -285.655288 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -66.055 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -870.631146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.631146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.631146 (E_RNA) where: Base-Base interactions energy: -467.858 where: short stacking energy: -189.611 Base-Backbone interact. energy: -1.232 local terms energy: -266.540536 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -854.956650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.956650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.156650 (E_RNA) where: Base-Base interactions energy: -483.578 where: short stacking energy: -195.345 Base-Backbone interact. energy: 0.574 local terms energy: -235.153036 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1381.934617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.934617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.134617 (E_RNA) where: Base-Base interactions energy: -866.671 where: short stacking energy: -374.313 Base-Backbone interact. energy: -0.246 local terms energy: -378.217811 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -76.261 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1347.568570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.568570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.568570 (E_RNA) where: Base-Base interactions energy: -816.464 where: short stacking energy: -346.919 Base-Backbone interact. energy: -2.062 local terms energy: -394.043215 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -82.540 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -103.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1298.964370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.964370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.764370 (E_RNA) where: Base-Base interactions energy: -806.812 where: short stacking energy: -360.692 Base-Backbone interact. energy: 0.019 local terms energy: -358.971114 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -100.574 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1269.541057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.541057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.341057 (E_RNA) where: Base-Base interactions energy: -811.461 where: short stacking energy: -326.704 Base-Backbone interact. energy: -1.686 local terms energy: -323.194618 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -89.265 Dist. restrs. and SS energy: -133.200 (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: 204 Temperature: 1.100000 Total energy: -1180.697511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.697511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.697511 (E_RNA) where: Base-Base interactions energy: -709.891 where: short stacking energy: -306.235 Base-Backbone interact. energy: 6.107 local terms energy: -341.913236 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1095.289927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.289927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.089927 (E_RNA) where: Base-Base interactions energy: -645.649 where: short stacking energy: -282.735 Base-Backbone interact. energy: 2.663 local terms energy: -319.104016 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -77.622 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -49.597 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -923.097932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.097932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.097932 (E_RNA) where: Base-Base interactions energy: -502.077 where: short stacking energy: -229.381 Base-Backbone interact. energy: 1.994 local terms energy: -288.015328 where: bonds (distance) C4'-P energy: -65.659 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -909.264528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.264528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.664528 (E_RNA) where: Base-Base interactions energy: -517.073 where: short stacking energy: -236.208 Base-Backbone interact. energy: -0.608 local terms energy: -261.983553 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -871.064049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.064049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.664049 (E_RNA) where: Base-Base interactions energy: -486.623 where: short stacking energy: -216.651 Base-Backbone interact. energy: -2.217 local terms energy: -250.824069 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -832.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.735231 (E_RNA) where: Base-Base interactions energy: -455.692 where: short stacking energy: -206.577 Base-Backbone interact. energy: -0.076 local terms energy: -241.967575 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1412.713853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.713853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.913853 (E_RNA) where: Base-Base interactions energy: -877.083 where: short stacking energy: -398.048 Base-Backbone interact. energy: -0.522 local terms energy: -398.308417 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -78.395 flat angles C4'-P-C4' energy: -83.606 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1337.512005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.512005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.512005 (E_RNA) where: Base-Base interactions energy: -831.031 where: short stacking energy: -342.573 Base-Backbone interact. energy: -2.020 local terms energy: -369.460995 where: bonds (distance) C4'-P energy: -69.950 bonds (distance) P-C4' energy: -75.681 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -91.556 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1332.566525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.566525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.566525 (E_RNA) where: Base-Base interactions energy: -835.880 where: short stacking energy: -359.169 Base-Backbone interact. energy: 2.001 local terms energy: -363.687462 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -108.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1296.481197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.481197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.681197 (E_RNA) where: Base-Base interactions energy: -817.169 where: short stacking energy: -332.871 Base-Backbone interact. energy: 0.648 local terms energy: -343.160776 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -77.468 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -87.804 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1156.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.822643 (E_RNA) where: Base-Base interactions energy: -699.107 where: short stacking energy: -312.151 Base-Backbone interact. energy: 0.882 local terms energy: -324.598418 where: bonds (distance) C4'-P energy: -65.654 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -75.894 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1085.070629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.070629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.270629 (E_RNA) where: Base-Base interactions energy: -610.935 where: short stacking energy: -266.146 Base-Backbone interact. energy: 0.275 local terms energy: -337.611049 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -935.862970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.862970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.862970 (E_RNA) where: Base-Base interactions energy: -513.871 where: short stacking energy: -241.463 Base-Backbone interact. energy: -1.277 local terms energy: -285.714857 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -885.443592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.443592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.243592 (E_RNA) where: Base-Base interactions energy: -498.398 where: short stacking energy: -200.897 Base-Backbone interact. energy: -0.438 local terms energy: -253.407221 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -868.302644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.302644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.302644 (E_RNA) where: Base-Base interactions energy: -481.488 where: short stacking energy: -221.614 Base-Backbone interact. energy: 0.919 local terms energy: -252.734174 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -862.254233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.254233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.054233 (E_RNA) where: Base-Base interactions energy: -470.869 where: short stacking energy: -198.068 Base-Backbone interact. energy: -0.836 local terms energy: -257.349014 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1390.001377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.001377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.001377 (E_RNA) where: Base-Base interactions energy: -868.890 where: short stacking energy: -373.944 Base-Backbone interact. energy: -0.524 local terms energy: -385.587151 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -75.706 flat angles C4'-P-C4' energy: -81.035 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -105.524 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1344.969681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.969681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.169681 (E_RNA) where: Base-Base interactions energy: -845.681 where: short stacking energy: -346.017 Base-Backbone interact. energy: -3.089 local terms energy: -359.399338 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -74.570 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -87.357 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.000000 Total energy: -1316.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.426587 (E_RNA) where: Base-Base interactions energy: -809.679 where: short stacking energy: -359.465 Base-Backbone interact. energy: -0.688 local terms energy: -373.059451 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -78.769 flat angles C4'-P-C4' energy: -83.524 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -101.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1262.115716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.115716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.715716 (E_RNA) where: Base-Base interactions energy: -774.611 where: short stacking energy: -324.331 Base-Backbone interact. energy: -1.615 local terms energy: -354.490158 where: bonds (distance) C4'-P energy: -69.245 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -55.192 tors. eta vs tors. theta energy: -92.571 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1124.174484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.174484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.374484 (E_RNA) where: Base-Base interactions energy: -660.770 where: short stacking energy: -297.005 Base-Backbone interact. energy: -0.149 local terms energy: -326.455617 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1066.912280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.912280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.912280 (E_RNA) where: Base-Base interactions energy: -626.282 where: short stacking energy: -271.857 Base-Backbone interact. energy: 0.893 local terms energy: -306.523800 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -901.975467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.975467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.975467 (E_RNA) where: Base-Base interactions energy: -501.935 where: short stacking energy: -206.659 Base-Backbone interact. energy: -3.286 local terms energy: -261.755083 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -910.741564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.741564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.741564 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -222.916 Base-Backbone interact. energy: -2.316 local terms energy: -276.247145 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -898.743575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.743575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.743575 (E_RNA) where: Base-Base interactions energy: -497.327 where: short stacking energy: -222.002 Base-Backbone interact. energy: -2.174 local terms energy: -264.242484 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -70.458 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -848.586125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.586125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.586125 (E_RNA) where: Base-Base interactions energy: -455.931 where: short stacking energy: -201.006 Base-Backbone interact. energy: 2.351 local terms energy: -260.005942 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1398.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.800752 (E_RNA) where: Base-Base interactions energy: -848.632 where: short stacking energy: -368.768 Base-Backbone interact. energy: 0.941 local terms energy: -414.109519 where: bonds (distance) C4'-P energy: -78.879 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -106.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1350.158987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.158987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.358987 (E_RNA) where: Base-Base interactions energy: -809.338 where: short stacking energy: -355.618 Base-Backbone interact. energy: -0.910 local terms energy: -403.111099 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -74.049 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -113.428 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1304.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.739920 (E_RNA) where: Base-Base interactions energy: -835.287 where: short stacking energy: -333.027 Base-Backbone interact. energy: 0.161 local terms energy: -332.613237 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -85.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1265.084307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.084307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.084307 (E_RNA) where: Base-Base interactions energy: -778.647 where: short stacking energy: -318.527 Base-Backbone interact. energy: -0.722 local terms energy: -350.715219 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -77.938 flat angles C4'-P-C4' energy: -74.658 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1128.155380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.155380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.355380 (E_RNA) where: Base-Base interactions energy: -648.767 where: short stacking energy: -312.538 Base-Backbone interact. energy: -0.957 local terms energy: -341.632185 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -70.457 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1076.754758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.754758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.554758 (E_RNA) where: Base-Base interactions energy: -639.068 where: short stacking energy: -287.699 Base-Backbone interact. energy: -1.856 local terms energy: -302.630551 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 1.200000 Total energy: -890.484106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.484106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.084106 (E_RNA) where: Base-Base interactions energy: -483.173 where: short stacking energy: -219.479 Base-Backbone interact. energy: 0.808 local terms energy: -276.718240 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -888.779829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.779829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.979829 (E_RNA) where: Base-Base interactions energy: -491.102 where: short stacking energy: -213.221 Base-Backbone interact. energy: -2.539 local terms energy: -258.338933 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -868.137142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.137142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.737142 (E_RNA) where: Base-Base interactions energy: -484.884 where: short stacking energy: -198.143 Base-Backbone interact. energy: -1.450 local terms energy: -250.403016 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -855.442468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.442468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.442468 (E_RNA) where: Base-Base interactions energy: -464.493 where: short stacking energy: -188.510 Base-Backbone interact. energy: -1.473 local terms energy: -254.476738 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1364.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.956833 (E_RNA) where: Base-Base interactions energy: -850.466 where: short stacking energy: -352.440 Base-Backbone interact. energy: -1.021 local terms energy: -376.469822 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1364.018894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.018894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.218894 (E_RNA) where: Base-Base interactions energy: -848.717 where: short stacking energy: -370.014 Base-Backbone interact. energy: -2.460 local terms energy: -376.042655 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -57.285 tors. eta vs tors. theta energy: -108.621 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1295.381765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.381765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.181765 (E_RNA) where: Base-Base interactions energy: -803.909 where: short stacking energy: -329.523 Base-Backbone interact. energy: 1.318 local terms energy: -359.590440 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -73.440 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -87.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1254.704202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.704202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.904202 (E_RNA) where: Base-Base interactions energy: -789.445 where: short stacking energy: -332.903 Base-Backbone interact. energy: 2.829 local terms energy: -331.288283 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -71.956 flat angles C4'-P-C4' energy: -77.193 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -87.118 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1105.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.476612 (E_RNA) where: Base-Base interactions energy: -657.247 where: short stacking energy: -301.251 Base-Backbone interact. energy: 0.825 local terms energy: -314.053827 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -75.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1031.077675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.077675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.077675 (E_RNA) where: Base-Base interactions energy: -603.949 where: short stacking energy: -249.685 Base-Backbone interact. energy: -1.909 local terms energy: -290.220086 where: bonds (distance) C4'-P energy: -75.450 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -952.549807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.549807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.549807 (E_RNA) where: Base-Base interactions energy: -526.861 where: short stacking energy: -227.782 Base-Backbone interact. energy: -1.597 local terms energy: -289.091891 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -76.464 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -880.479667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.479667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.479667 (E_RNA) where: Base-Base interactions energy: -479.428 where: short stacking energy: -224.856 Base-Backbone interact. energy: 3.288 local terms energy: -269.340498 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -850.326417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.326417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.126417 (E_RNA) where: Base-Base interactions energy: -484.699 where: short stacking energy: -208.694 Base-Backbone interact. energy: -1.386 local terms energy: -240.040795 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -852.006002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.006002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.006002 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -204.208 Base-Backbone interact. energy: -1.323 local terms energy: -244.926585 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1393.913609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.913609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.913609 (E_RNA) where: Base-Base interactions energy: -870.597 where: short stacking energy: -369.952 Base-Backbone interact. energy: -1.679 local terms energy: -386.637337 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -74.290 flat angles C4'-P-C4' energy: -80.990 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -105.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1351.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.224668 (E_RNA) where: Base-Base interactions energy: -824.127 where: short stacking energy: -361.491 Base-Backbone interact. energy: -1.414 local terms energy: -390.683482 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -72.616 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -110.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1312.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.745393 (E_RNA) where: Base-Base interactions energy: -818.221 where: short stacking energy: -328.413 Base-Backbone interact. energy: 8.955 local terms energy: -368.478558 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -89.566 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1244.427385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.427385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.227385 (E_RNA) where: Base-Base interactions energy: -764.859 where: short stacking energy: -337.814 Base-Backbone interact. energy: -1.486 local terms energy: -344.882623 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -79.592 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -89.057 Dist. restrs. and SS energy: -133.200 (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: 209 Temperature: 1.100000 Total energy: -1081.908319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.908319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.708319 (E_RNA) where: Base-Base interactions energy: -622.546 where: short stacking energy: -288.639 Base-Backbone interact. energy: 0.625 local terms energy: -326.787369 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -69.529 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -74.551 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1044.568601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.568601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.368601 (E_RNA) where: Base-Base interactions energy: -590.419 where: short stacking energy: -242.079 Base-Backbone interact. energy: -0.403 local terms energy: -320.547170 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -75.680 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -918.610522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.610522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.610522 (E_RNA) where: Base-Base interactions energy: -486.759 where: short stacking energy: -203.573 Base-Backbone interact. energy: -2.549 local terms energy: -294.303377 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -79.024 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -900.741346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.741346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341346 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -220.076 Base-Backbone interact. energy: 0.359 local terms energy: -273.332118 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -832.997944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.997944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.797944 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -203.770 Base-Backbone interact. energy: -1.935 local terms energy: -257.169471 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -815.166050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.166050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.366050 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -181.739 Base-Backbone interact. energy: -2.168 local terms energy: -227.685244 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1401.491024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.491024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.691024 (E_RNA) where: Base-Base interactions energy: -868.587 where: short stacking energy: -368.212 Base-Backbone interact. energy: -1.167 local terms energy: -394.937153 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -83.857 flat angles P-C4'-P energy: -64.058 tors. eta vs tors. theta energy: -100.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1359.475366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.475366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.075366 (E_RNA) where: Base-Base interactions energy: -838.989 where: short stacking energy: -367.115 Base-Backbone interact. energy: -1.316 local terms energy: -387.770345 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -108.757 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1317.043976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.043976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.243976 (E_RNA) where: Base-Base interactions energy: -823.952 where: short stacking energy: -350.089 Base-Backbone interact. energy: -1.369 local terms energy: -354.922920 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -74.542 flat angles P-C4'-P energy: -60.345 tors. eta vs tors. theta energy: -91.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1254.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.968535 (E_RNA) where: Base-Base interactions energy: -760.735 where: short stacking energy: -311.821 Base-Backbone interact. energy: 0.223 local terms energy: -357.456476 where: bonds (distance) C4'-P energy: -67.948 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -79.212 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -90.514 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1129.198544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.198544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.398544 (E_RNA) where: Base-Base interactions energy: -675.818 where: short stacking energy: -279.862 Base-Backbone interact. energy: -1.639 local terms energy: -314.941608 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1026.302838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.302838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.302838 (E_RNA) where: Base-Base interactions energy: -585.272 where: short stacking energy: -254.393 Base-Backbone interact. energy: -0.762 local terms energy: -305.269269 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -899.826283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.826283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.426283 (E_RNA) where: Base-Base interactions energy: -496.297 where: short stacking energy: -228.958 Base-Backbone interact. energy: -1.042 local terms energy: -271.087199 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -920.527133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.527133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.727133 (E_RNA) where: Base-Base interactions energy: -522.714 where: short stacking energy: -232.261 Base-Backbone interact. energy: 1.167 local terms energy: -262.179984 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -862.036761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.036761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.236761 (E_RNA) where: Base-Base interactions energy: -451.203 where: short stacking energy: -203.331 Base-Backbone interact. energy: -1.705 local terms energy: -272.329220 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -70.511 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -842.336834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.536834 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -203.352 Base-Backbone interact. energy: 2.485 local terms energy: -264.622731 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -68.833 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1415.835887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.835887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.835887 (E_RNA) where: Base-Base interactions energy: -888.673 where: short stacking energy: -376.991 Base-Backbone interact. energy: 1.282 local terms energy: -393.444706 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -76.464 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -99.496 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1364.519443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.519443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.719443 (E_RNA) where: Base-Base interactions energy: -840.174 where: short stacking energy: -375.308 Base-Backbone interact. energy: -0.007 local terms energy: -387.537757 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -79.184 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -100.997 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1309.028648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.028648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.028648 (E_RNA) where: Base-Base interactions energy: -829.484 where: short stacking energy: -332.428 Base-Backbone interact. energy: -2.142 local terms energy: -342.402993 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1218.392288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.392288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.592288 (E_RNA) where: Base-Base interactions energy: -755.140 where: short stacking energy: -313.840 Base-Backbone interact. energy: -1.197 local terms energy: -325.254771 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1156.118423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.118423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.918423 (E_RNA) where: Base-Base interactions energy: -705.861 where: short stacking energy: -310.600 Base-Backbone interact. energy: 1.253 local terms energy: -318.310783 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -82.295 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1035.477926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.477926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.677926 (E_RNA) where: Base-Base interactions energy: -596.227 where: short stacking energy: -276.625 Base-Backbone interact. energy: -1.099 local terms energy: -301.352372 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -907.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.611730 (E_RNA) where: Base-Base interactions energy: -492.931 where: short stacking energy: -235.766 Base-Backbone interact. energy: -1.330 local terms energy: -280.350671 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -888.587471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.587471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.787471 (E_RNA) where: Base-Base interactions energy: -497.643 where: short stacking energy: -208.562 Base-Backbone interact. energy: 0.143 local terms energy: -254.287049 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -855.558717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.558717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.558717 (E_RNA) where: Base-Base interactions energy: -475.370 where: short stacking energy: -212.258 Base-Backbone interact. energy: 1.365 local terms energy: -246.553028 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -841.865594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.865594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.865594 (E_RNA) where: Base-Base interactions energy: -463.625 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.897 local terms energy: -251.343485 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1403.028117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.028117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.228117 (E_RNA) where: Base-Base interactions energy: -873.504 where: short stacking energy: -389.182 Base-Backbone interact. energy: -0.303 local terms energy: -392.421230 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -79.555 flat angles C4'-P-C4' energy: -86.894 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -108.927 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1405.305219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.305219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.505219 (E_RNA) where: Base-Base interactions energy: -873.566 where: short stacking energy: -378.264 Base-Backbone interact. energy: -3.962 local terms energy: -390.976725 where: bonds (distance) C4'-P energy: -74.050 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -81.467 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -106.014 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1326.011839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.011839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.211839 (E_RNA) where: Base-Base interactions energy: -838.264 where: short stacking energy: -322.337 Base-Backbone interact. energy: 0.609 local terms energy: -351.556635 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -95.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1226.877240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.877240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.077240 (E_RNA) where: Base-Base interactions energy: -753.537 where: short stacking energy: -324.914 Base-Backbone interact. energy: 0.899 local terms energy: -337.438812 where: bonds (distance) C4'-P energy: -70.658 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1171.058645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.058645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.058645 (E_RNA) where: Base-Base interactions energy: -701.921 where: short stacking energy: -305.164 Base-Backbone interact. energy: 1.904 local terms energy: -336.042276 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -86.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1045.696905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.696905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.696905 (E_RNA) where: Base-Base interactions energy: -605.133 where: short stacking energy: -267.122 Base-Backbone interact. energy: -0.485 local terms energy: -305.079593 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -76.239 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -909.509392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.509392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.309392 (E_RNA) where: Base-Base interactions energy: -499.811 where: short stacking energy: -228.646 Base-Backbone interact. energy: 1.039 local terms energy: -277.536924 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -894.353150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.353150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.553150 (E_RNA) where: Base-Base interactions energy: -480.533 where: short stacking energy: -226.477 Base-Backbone interact. energy: -1.218 local terms energy: -275.802263 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -861.461443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.461443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.461443 (E_RNA) where: Base-Base interactions energy: -475.454 where: short stacking energy: -205.438 Base-Backbone interact. energy: 5.121 local terms energy: -256.128500 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -826.110024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.110024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.710024 (E_RNA) where: Base-Base interactions energy: -457.673 where: short stacking energy: -211.837 Base-Backbone interact. energy: 8.484 local terms energy: -254.520742 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1387.966596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.966596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.166596 (E_RNA) where: Base-Base interactions energy: -860.089 where: short stacking energy: -365.636 Base-Backbone interact. energy: -2.578 local terms energy: -388.499983 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -73.607 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -62.878 tors. eta vs tors. theta energy: -107.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1372.626728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.626728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.426728 (E_RNA) where: Base-Base interactions energy: -848.218 where: short stacking energy: -351.094 Base-Backbone interact. energy: 2.950 local terms energy: -394.158886 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -77.122 flat angles C4'-P-C4' energy: -84.585 flat angles P-C4'-P energy: -62.236 tors. eta vs tors. theta energy: -99.600 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1343.568063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.568063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.568063 (E_RNA) where: Base-Base interactions energy: -830.347 where: short stacking energy: -365.698 Base-Backbone interact. energy: -0.947 local terms energy: -377.273818 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -71.918 flat angles C4'-P-C4' energy: -81.399 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -104.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1230.906400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.906400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.706400 (E_RNA) where: Base-Base interactions energy: -761.947 where: short stacking energy: -315.947 Base-Backbone interact. energy: -1.811 local terms energy: -333.948433 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -82.903 Dist. restrs. and SS energy: -133.200 (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: 213 Temperature: 1.100000 Total energy: -1162.808059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.808059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.008059 (E_RNA) where: Base-Base interactions energy: -690.335 where: short stacking energy: -303.204 Base-Backbone interact. energy: -2.236 local terms energy: -333.437488 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1048.002376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.002376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.002376 (E_RNA) where: Base-Base interactions energy: -615.740 where: short stacking energy: -264.941 Base-Backbone interact. energy: 0.503 local terms energy: -297.765446 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -69.463 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -918.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.976872 (E_RNA) where: Base-Base interactions energy: -523.114 where: short stacking energy: -225.823 Base-Backbone interact. energy: -0.900 local terms energy: -260.962463 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -879.580922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.580922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.780922 (E_RNA) where: Base-Base interactions energy: -472.225 where: short stacking energy: -220.720 Base-Backbone interact. energy: -0.131 local terms energy: -270.425473 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -71.227 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -855.642101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.642101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.842101 (E_RNA) where: Base-Base interactions energy: -474.305 where: short stacking energy: -204.680 Base-Backbone interact. energy: 5.152 local terms energy: -249.689538 where: bonds (distance) C4'-P energy: -65.199 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -827.390149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.390149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.590149 (E_RNA) where: Base-Base interactions energy: -450.791 where: short stacking energy: -195.010 Base-Backbone interact. energy: 3.335 local terms energy: -252.134321 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1425.076444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.276444 (E_RNA) where: Base-Base interactions energy: -901.603 where: short stacking energy: -384.409 Base-Backbone interact. energy: -2.227 local terms energy: -384.446415 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -112.946 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1358.037875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.037875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.237875 (E_RNA) where: Base-Base interactions energy: -843.499 where: short stacking energy: -357.826 Base-Backbone interact. energy: -3.209 local terms energy: -374.529628 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -99.556 Dist. restrs. and SS energy: -136.800 (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: 214 Temperature: 1.000000 Total energy: -1330.506052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.506052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.506052 (E_RNA) where: Base-Base interactions energy: -823.259 where: short stacking energy: -361.935 Base-Backbone interact. energy: -0.922 local terms energy: -371.324856 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1238.645368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.645368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.845368 (E_RNA) where: Base-Base interactions energy: -751.677 where: short stacking energy: -328.859 Base-Backbone interact. energy: -2.821 local terms energy: -347.347391 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -91.159 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1170.611857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.611857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.611857 (E_RNA) where: Base-Base interactions energy: -703.730 where: short stacking energy: -309.445 Base-Backbone interact. energy: -1.477 local terms energy: -330.405571 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -80.826 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -83.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1061.039161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.039161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.239161 (E_RNA) where: Base-Base interactions energy: -604.714 where: short stacking energy: -284.751 Base-Backbone interact. energy: -2.166 local terms energy: -317.358894 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -990.540881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.540881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.540881 (E_RNA) where: Base-Base interactions energy: -599.618 where: short stacking energy: -262.179 Base-Backbone interact. energy: 2.362 local terms energy: -267.284921 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -881.381739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.381739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.381739 (E_RNA) where: Base-Base interactions energy: -486.701 where: short stacking energy: -227.351 Base-Backbone interact. energy: -0.007 local terms energy: -259.673439 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -857.452322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.452322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.652322 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -190.851 Base-Backbone interact. energy: -0.997 local terms energy: -266.248906 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -837.167658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.167658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.767658 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -195.934 Base-Backbone interact. energy: 4.193 local terms energy: -268.559862 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -74.215 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1427.977061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.977061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.177061 (E_RNA) where: Base-Base interactions energy: -884.255 where: short stacking energy: -381.164 Base-Backbone interact. energy: -1.380 local terms energy: -405.541336 where: bonds (distance) C4'-P energy: -73.149 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -119.569 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1364.182734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.182734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.182734 (E_RNA) where: Base-Base interactions energy: -840.206 where: short stacking energy: -361.262 Base-Backbone interact. energy: -1.174 local terms energy: -387.802342 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -76.912 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -106.485 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1311.551046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.551046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.751046 (E_RNA) where: Base-Base interactions energy: -814.765 where: short stacking energy: -352.466 Base-Backbone interact. energy: -0.515 local terms energy: -359.471239 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -77.787 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -97.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1245.058137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.058137 (E_RNA) where: Base-Base interactions energy: -766.347 where: short stacking energy: -343.209 Base-Backbone interact. energy: 0.905 local terms energy: -344.616217 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -99.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1160.822408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.822408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.822408 (E_RNA) where: Base-Base interactions energy: -696.159 where: short stacking energy: -321.122 Base-Backbone interact. energy: -1.356 local terms energy: -328.306714 where: bonds (distance) C4'-P energy: -66.528 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -91.584 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1063.504631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.504631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.504631 (E_RNA) where: Base-Base interactions energy: -633.070 where: short stacking energy: -285.605 Base-Backbone interact. energy: 4.624 local terms energy: -300.057987 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -80.635 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -933.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.136236 (E_RNA) where: Base-Base interactions energy: -517.137 where: short stacking energy: -212.068 Base-Backbone interact. energy: -3.352 local terms energy: -279.646784 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -67.110 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -928.335067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.335067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.935067 (E_RNA) where: Base-Base interactions energy: -522.048 where: short stacking energy: -255.511 Base-Backbone interact. energy: 0.381 local terms energy: -275.267434 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -865.503061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.503061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.303061 (E_RNA) where: Base-Base interactions energy: -454.506 where: short stacking energy: -203.728 Base-Backbone interact. energy: 0.037 local terms energy: -277.833968 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -857.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.864571 (E_RNA) where: Base-Base interactions energy: -465.770 where: short stacking energy: -206.711 Base-Backbone interact. energy: 2.459 local terms energy: -266.553767 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1441.180498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.180498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.180498 (E_RNA) where: Base-Base interactions energy: -909.937 where: short stacking energy: -372.473 Base-Backbone interact. energy: -0.934 local terms energy: -395.309922 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -70.544 flat angles C4'-P-C4' energy: -85.047 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -110.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1347.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.241535 (E_RNA) where: Base-Base interactions energy: -838.671 where: short stacking energy: -350.503 Base-Backbone interact. energy: -0.716 local terms energy: -372.854723 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -102.713 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1329.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.187384 (E_RNA) where: Base-Base interactions energy: -833.750 where: short stacking energy: -342.401 Base-Backbone interact. energy: -0.922 local terms energy: -361.515870 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -94.492 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1223.516438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.516438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.716438 (E_RNA) where: Base-Base interactions energy: -741.803 where: short stacking energy: -313.251 Base-Backbone interact. energy: -0.258 local terms energy: -344.656183 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -84.224 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1161.532162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.532162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.732162 (E_RNA) where: Base-Base interactions energy: -688.565 where: short stacking energy: -304.114 Base-Backbone interact. energy: -2.295 local terms energy: -333.872225 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1049.241598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.241598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.641598 (E_RNA) where: Base-Base interactions energy: -611.629 where: short stacking energy: -275.931 Base-Backbone interact. energy: -1.765 local terms energy: -306.248118 where: bonds (distance) C4'-P energy: -66.970 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -960.368822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.368822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.568822 (E_RNA) where: Base-Base interactions energy: -528.424 where: short stacking energy: -227.456 Base-Backbone interact. energy: -0.989 local terms energy: -294.156045 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -934.054210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.854210 (E_RNA) where: Base-Base interactions energy: -525.054 where: short stacking energy: -232.887 Base-Backbone interact. energy: -2.180 local terms energy: -273.620210 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -844.875788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.875788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.475788 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -206.374 Base-Backbone interact. energy: 4.460 local terms energy: -270.401928 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -840.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.278328 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -210.877 Base-Backbone interact. energy: 3.192 local terms energy: -248.789319 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1422.585123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.585123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.785123 (E_RNA) where: Base-Base interactions energy: -892.382 where: short stacking energy: -365.670 Base-Backbone interact. energy: -3.009 local terms energy: -390.393800 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -62.009 tors. eta vs tors. theta energy: -102.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1367.579149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.579149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.179149 (E_RNA) where: Base-Base interactions energy: -866.275 where: short stacking energy: -381.492 Base-Backbone interact. energy: 2.843 local terms energy: -372.747470 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -84.869 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -106.289 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1327.689026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.689026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.689026 (E_RNA) where: Base-Base interactions energy: -820.168 where: short stacking energy: -350.987 Base-Backbone interact. energy: 1.433 local terms energy: -373.953809 where: bonds (distance) C4'-P energy: -72.313 bonds (distance) P-C4' energy: -74.726 flat angles C4'-P-C4' energy: -78.781 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1221.169755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.169755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.169755 (E_RNA) where: Base-Base interactions energy: -752.156 where: short stacking energy: -311.004 Base-Backbone interact. energy: -2.490 local terms energy: -331.524155 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1179.488725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.488725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.688725 (E_RNA) where: Base-Base interactions energy: -700.141 where: short stacking energy: -301.073 Base-Backbone interact. energy: -1.643 local terms energy: -340.904352 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -83.721 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1061.655116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.655116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.655116 (E_RNA) where: Base-Base interactions energy: -612.637 where: short stacking energy: -266.792 Base-Backbone interact. energy: 0.816 local terms energy: -314.834504 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -79.654 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -933.069406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.069406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.069406 (E_RNA) where: Base-Base interactions energy: -513.925 where: short stacking energy: -230.127 Base-Backbone interact. energy: -0.661 local terms energy: -283.482881 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -990.790304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.790304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.990304 (E_RNA) where: Base-Base interactions energy: -558.971 where: short stacking energy: -252.459 Base-Backbone interact. energy: 0.159 local terms energy: -304.177998 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -852.672454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.672454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.472454 (E_RNA) where: Base-Base interactions energy: -477.313 where: short stacking energy: -218.617 Base-Backbone interact. energy: 1.036 local terms energy: -243.195168 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -853.216158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.216158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.416158 (E_RNA) where: Base-Base interactions energy: -470.241 where: short stacking energy: -208.956 Base-Backbone interact. energy: 1.347 local terms energy: -247.522523 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1414.530290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.530290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.530290 (E_RNA) where: Base-Base interactions energy: -903.109 where: short stacking energy: -388.314 Base-Backbone interact. energy: -1.665 local terms energy: -374.757011 where: bonds (distance) C4'-P energy: -73.446 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -108.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1342.403399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.403399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.403399 (E_RNA) where: Base-Base interactions energy: -844.200 where: short stacking energy: -364.905 Base-Backbone interact. energy: 1.404 local terms energy: -364.607824 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -105.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1339.665289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.665289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.865289 (E_RNA) where: Base-Base interactions energy: -844.047 where: short stacking energy: -353.781 Base-Backbone interact. energy: -1.005 local terms energy: -357.812736 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -96.576 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1180.994072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.994072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.994072 (E_RNA) where: Base-Base interactions energy: -699.310 where: short stacking energy: -292.709 Base-Backbone interact. energy: -2.853 local terms energy: -343.830765 where: bonds (distance) C4'-P energy: -76.145 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1183.626888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.626888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.826888 (E_RNA) where: Base-Base interactions energy: -721.233 where: short stacking energy: -305.468 Base-Backbone interact. energy: 1.907 local terms energy: -327.500187 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -83.897 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1085.452992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.452992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.652992 (E_RNA) where: Base-Base interactions energy: -634.881 where: short stacking energy: -283.089 Base-Backbone interact. energy: -1.166 local terms energy: -312.605298 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -984.612142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.612142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.612142 (E_RNA) where: Base-Base interactions energy: -562.511 where: short stacking energy: -241.816 Base-Backbone interact. energy: 0.040 local terms energy: -287.140999 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -904.592100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.592100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.792100 (E_RNA) where: Base-Base interactions energy: -494.595 where: short stacking energy: -223.250 Base-Backbone interact. energy: -2.758 local terms energy: -270.438934 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -852.313842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.313842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.313842 (E_RNA) where: Base-Base interactions energy: -472.432 where: short stacking energy: -219.273 Base-Backbone interact. energy: -1.978 local terms energy: -242.903999 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -853.098728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.098728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.298728 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -181.208 Base-Backbone interact. energy: 2.020 local terms energy: -264.327556 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1419.017934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.017934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.217934 (E_RNA) where: Base-Base interactions energy: -897.258 where: short stacking energy: -380.782 Base-Backbone interact. energy: 2.247 local terms energy: -387.206764 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -72.639 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -105.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1349.938179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.938179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.938179 (E_RNA) where: Base-Base interactions energy: -824.288 where: short stacking energy: -359.097 Base-Backbone interact. energy: -1.356 local terms energy: -389.294098 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -84.620 flat angles P-C4'-P energy: -60.938 tors. eta vs tors. theta energy: -110.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1328.051619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.051619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.851619 (E_RNA) where: Base-Base interactions energy: -862.168 where: short stacking energy: -343.866 Base-Backbone interact. energy: -2.368 local terms energy: -330.316466 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -89.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1221.669690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.669690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.669690 (E_RNA) where: Base-Base interactions energy: -752.882 where: short stacking energy: -310.744 Base-Backbone interact. energy: -1.428 local terms energy: -332.360294 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1197.166140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.166140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.166140 (E_RNA) where: Base-Base interactions energy: -713.827 where: short stacking energy: -319.366 Base-Backbone interact. energy: -1.823 local terms energy: -346.516308 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1067.948621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.948621 (E_RNA) where: Base-Base interactions energy: -618.737 where: short stacking energy: -275.919 Base-Backbone interact. energy: 0.532 local terms energy: -314.744276 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -970.858881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.858881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.658881 (E_RNA) where: Base-Base interactions energy: -556.122 where: short stacking energy: -245.805 Base-Backbone interact. energy: -0.672 local terms energy: -280.865357 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -901.661655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.661655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.861655 (E_RNA) where: Base-Base interactions energy: -521.277 where: short stacking energy: -239.661 Base-Backbone interact. energy: -1.598 local terms energy: -241.987529 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -869.176629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.176629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.976629 (E_RNA) where: Base-Base interactions energy: -467.262 where: short stacking energy: -207.835 Base-Backbone interact. energy: -1.403 local terms energy: -267.311426 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -876.883410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.883410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.683410 (E_RNA) where: Base-Base interactions energy: -468.709 where: short stacking energy: -213.483 Base-Backbone interact. energy: -0.931 local terms energy: -274.043267 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1381.682683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.682683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.882683 (E_RNA) where: Base-Base interactions energy: -845.988 where: short stacking energy: -363.058 Base-Backbone interact. energy: -0.678 local terms energy: -398.215794 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -112.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1369.668609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.668609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.668609 (E_RNA) where: Base-Base interactions energy: -858.204 where: short stacking energy: -367.536 Base-Backbone interact. energy: -0.534 local terms energy: -375.930787 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -110.457 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1262.668312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.868312 (E_RNA) where: Base-Base interactions energy: -775.363 where: short stacking energy: -328.817 Base-Backbone interact. energy: -1.229 local terms energy: -349.275751 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -74.385 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1309.858785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.858785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.658785 (E_RNA) where: Base-Base interactions energy: -808.042 where: short stacking energy: -325.299 Base-Backbone interact. energy: -2.590 local terms energy: -366.027331 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -73.082 flat angles C4'-P-C4' energy: -84.387 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: -133.200 (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: 220 Temperature: 1.100000 Total energy: -1166.905012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.905012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.505012 (E_RNA) where: Base-Base interactions energy: -701.466 where: short stacking energy: -319.107 Base-Backbone interact. energy: 1.691 local terms energy: -335.729556 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -82.230 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -89.103 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1098.876259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.476259 (E_RNA) where: Base-Base interactions energy: -666.828 where: short stacking energy: -285.305 Base-Backbone interact. energy: -0.367 local terms energy: -300.281936 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -988.174470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.174470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.374470 (E_RNA) where: Base-Base interactions energy: -547.917 where: short stacking energy: -231.565 Base-Backbone interact. energy: 0.859 local terms energy: -304.316762 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -872.090314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.090314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.090314 (E_RNA) where: Base-Base interactions energy: -461.063 where: short stacking energy: -204.935 Base-Backbone interact. energy: -3.018 local terms energy: -273.009415 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -853.032762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.032762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.232762 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.210 local terms energy: -237.206663 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -822.769513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.769513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.569513 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -184.919 Base-Backbone interact. energy: -2.187 local terms energy: -240.922170 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -68.256 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1389.571121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.571121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.771121 (E_RNA) where: Base-Base interactions energy: -850.639 where: short stacking energy: -380.600 Base-Backbone interact. energy: 0.783 local terms energy: -402.914885 where: bonds (distance) C4'-P energy: -78.647 bonds (distance) P-C4' energy: -74.211 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1403.150043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.150043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.350043 (E_RNA) where: Base-Base interactions energy: -876.337 where: short stacking energy: -391.733 Base-Backbone interact. energy: -1.636 local terms energy: -388.377181 where: bonds (distance) C4'-P energy: -70.407 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -87.983 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -116.041 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1270.091377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.091377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.691377 (E_RNA) where: Base-Base interactions energy: -775.268 where: short stacking energy: -336.730 Base-Backbone interact. energy: -1.665 local terms energy: -361.758852 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -72.870 flat angles C4'-P-C4' energy: -79.425 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -89.595 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1295.546921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.546921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.746921 (E_RNA) where: Base-Base interactions energy: -799.750 where: short stacking energy: -321.347 Base-Backbone interact. energy: -1.446 local terms energy: -357.550332 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -86.082 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1187.097104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.097104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.097104 (E_RNA) where: Base-Base interactions energy: -730.339 where: short stacking energy: -316.352 Base-Backbone interact. energy: -0.808 local terms energy: -320.949953 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -87.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1048.746306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.746306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.546306 (E_RNA) where: Base-Base interactions energy: -602.093 where: short stacking energy: -271.918 Base-Backbone interact. energy: -1.904 local terms energy: -311.548750 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1062.225637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.225637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.025637 (E_RNA) where: Base-Base interactions energy: -630.269 where: short stacking energy: -269.142 Base-Backbone interact. energy: -1.205 local terms energy: -297.551759 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -883.493908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.493908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.293908 (E_RNA) where: Base-Base interactions energy: -491.758 where: short stacking energy: -211.882 Base-Backbone interact. energy: -0.255 local terms energy: -258.280987 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -838.123758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.123758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.523758 (E_RNA) where: Base-Base interactions energy: -456.686 where: short stacking energy: -200.443 Base-Backbone interact. energy: -0.104 local terms energy: -251.734107 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -813.114421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.114421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.114421 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -192.373 Base-Backbone interact. energy: 2.090 local terms energy: -244.820314 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -70.884 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1390.570884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.570884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.570884 (E_RNA) where: Base-Base interactions energy: -852.170 where: short stacking energy: -366.535 Base-Backbone interact. energy: -0.630 local terms energy: -402.771039 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -81.752 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1380.380560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.380560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.580560 (E_RNA) where: Base-Base interactions energy: -856.066 where: short stacking energy: -369.612 Base-Backbone interact. energy: 3.525 local terms energy: -391.040311 where: bonds (distance) C4'-P energy: -69.870 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -111.559 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1261.347240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.347240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.947240 (E_RNA) where: Base-Base interactions energy: -779.591 where: short stacking energy: -338.559 Base-Backbone interact. energy: 1.897 local terms energy: -352.253568 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -77.769 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -85.926 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1264.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.395244 (E_RNA) where: Base-Base interactions energy: -787.209 where: short stacking energy: -321.161 Base-Backbone interact. energy: 2.470 local terms energy: -346.656599 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: -133.200 (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: 222 Temperature: 1.100000 Total energy: -1198.655166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.655166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.655166 (E_RNA) where: Base-Base interactions energy: -727.459 where: short stacking energy: -318.636 Base-Backbone interact. energy: -1.026 local terms energy: -335.170350 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1040.504971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.504971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.504971 (E_RNA) where: Base-Base interactions energy: -600.818 where: short stacking energy: -269.109 Base-Backbone interact. energy: -0.850 local terms energy: -303.836217 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -68.969 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1029.592004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.592004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.392004 (E_RNA) where: Base-Base interactions energy: -579.870 where: short stacking energy: -273.459 Base-Backbone interact. energy: -0.480 local terms energy: -316.041772 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -884.524967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.524967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.124967 (E_RNA) where: Base-Base interactions energy: -472.866 where: short stacking energy: -222.274 Base-Backbone interact. energy: -0.021 local terms energy: -280.237459 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -820.034491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.034491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.634491 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -188.564 Base-Backbone interact. energy: -1.551 local terms energy: -246.028311 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -829.015699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.015699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.615699 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -212.610 Base-Backbone interact. energy: -1.180 local terms energy: -229.801848 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1401.078045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.078045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.278045 (E_RNA) where: Base-Base interactions energy: -846.526 where: short stacking energy: -393.372 Base-Backbone interact. energy: -0.915 local terms energy: -416.837008 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -92.008 flat angles P-C4'-P energy: -65.601 tors. eta vs tors. theta energy: -113.695 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1361.526167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.526167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.726167 (E_RNA) where: Base-Base interactions energy: -818.497 where: short stacking energy: -365.269 Base-Backbone interact. energy: -1.047 local terms energy: -405.182218 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -57.240 tors. eta vs tors. theta energy: -111.309 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1279.085505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.085505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.285505 (E_RNA) where: Base-Base interactions energy: -786.092 where: short stacking energy: -325.380 Base-Backbone interact. energy: -0.974 local terms energy: -355.218855 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -87.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1247.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.348675 (E_RNA) where: Base-Base interactions energy: -758.445 where: short stacking energy: -327.225 Base-Backbone interact. energy: -0.847 local terms energy: -357.056282 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1245.025632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.025632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.025632 (E_RNA) where: Base-Base interactions energy: -804.865 where: short stacking energy: -319.458 Base-Backbone interact. energy: 3.590 local terms energy: -308.751489 where: bonds (distance) C4'-P energy: -68.154 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1036.489043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.689043 (E_RNA) where: Base-Base interactions energy: -566.125 where: short stacking energy: -247.033 Base-Backbone interact. energy: -0.782 local terms energy: -332.781940 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1006.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.119742 (E_RNA) where: Base-Base interactions energy: -581.867 where: short stacking energy: -257.061 Base-Backbone interact. energy: -1.118 local terms energy: -287.135069 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -71.700 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -884.506166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.506166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.106166 (E_RNA) where: Base-Base interactions energy: -481.845 where: short stacking energy: -209.215 Base-Backbone interact. energy: 3.892 local terms energy: -275.152738 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -72.106 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -880.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.663630 (E_RNA) where: Base-Base interactions energy: -480.133 where: short stacking energy: -199.995 Base-Backbone interact. energy: -2.932 local terms energy: -264.597871 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -828.433051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.433051 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -191.063 Base-Backbone interact. energy: -0.973 local terms energy: -273.886634 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1413.804936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.804936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.004936 (E_RNA) where: Base-Base interactions energy: -877.357 where: short stacking energy: -398.071 Base-Backbone interact. energy: 3.460 local terms energy: -403.107587 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -119.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1343.925739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.925739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.125739 (E_RNA) where: Base-Base interactions energy: -838.907 where: short stacking energy: -367.374 Base-Backbone interact. energy: -1.010 local terms energy: -367.208889 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -81.956 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1280.886928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.886928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.686928 (E_RNA) where: Base-Base interactions energy: -775.991 where: short stacking energy: -332.899 Base-Backbone interact. energy: -1.458 local terms energy: -370.238178 where: bonds (distance) C4'-P energy: -73.605 bonds (distance) P-C4' energy: -77.611 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1276.606397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.606397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.606397 (E_RNA) where: Base-Base interactions energy: -775.323 where: short stacking energy: -335.888 Base-Backbone interact. energy: -0.507 local terms energy: -365.776570 where: bonds (distance) C4'-P energy: -73.985 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -57.069 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1234.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.781704 (E_RNA) where: Base-Base interactions energy: -779.262 where: short stacking energy: -317.653 Base-Backbone interact. energy: -1.563 local terms energy: -318.956890 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1064.997455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.197455 (E_RNA) where: Base-Base interactions energy: -602.116 where: short stacking energy: -263.089 Base-Backbone interact. energy: -1.361 local terms energy: -324.720125 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1003.856622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.856622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.056622 (E_RNA) where: Base-Base interactions energy: -582.267 where: short stacking energy: -253.124 Base-Backbone interact. energy: 2.055 local terms energy: -295.844748 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -877.736835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.736835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.536835 (E_RNA) where: Base-Base interactions energy: -482.532 where: short stacking energy: -224.365 Base-Backbone interact. energy: -1.273 local terms energy: -260.732591 where: bonds (distance) C4'-P energy: -62.018 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -852.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.223240 (E_RNA) where: Base-Base interactions energy: -456.665 where: short stacking energy: -210.152 Base-Backbone interact. energy: -1.208 local terms energy: -261.350883 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -844.939944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.939944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.539944 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -200.881 Base-Backbone interact. energy: -1.408 local terms energy: -265.174786 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1398.381179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.381179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.581179 (E_RNA) where: Base-Base interactions energy: -861.254 where: short stacking energy: -378.249 Base-Backbone interact. energy: -0.960 local terms energy: -399.367746 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -77.729 flat angles C4'-P-C4' energy: -88.243 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -108.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1372.447874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.447874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.647874 (E_RNA) where: Base-Base interactions energy: -864.673 where: short stacking energy: -383.467 Base-Backbone interact. energy: 0.929 local terms energy: -371.904236 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -101.614 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1244.021025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.021025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.021025 (E_RNA) where: Base-Base interactions energy: -754.047 where: short stacking energy: -320.752 Base-Backbone interact. energy: -2.314 local terms energy: -352.660299 where: bonds (distance) C4'-P energy: -72.024 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -94.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1307.087853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.287853 (E_RNA) where: Base-Base interactions energy: -774.521 where: short stacking energy: -337.999 Base-Backbone interact. energy: -0.203 local terms energy: -395.564330 where: bonds (distance) C4'-P energy: -75.130 bonds (distance) P-C4' energy: -77.351 flat angles C4'-P-C4' energy: -88.046 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -103.444 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1229.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.796891 (E_RNA) where: Base-Base interactions energy: -764.622 where: short stacking energy: -292.485 Base-Backbone interact. energy: -0.715 local terms energy: -327.460069 where: bonds (distance) C4'-P energy: -65.800 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -67.349 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1072.127036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.127036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.927036 (E_RNA) where: Base-Base interactions energy: -653.022 where: short stacking energy: -266.066 Base-Backbone interact. energy: -0.171 local terms energy: -285.733707 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -997.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.619372 (E_RNA) where: Base-Base interactions energy: -550.815 where: short stacking energy: -262.275 Base-Backbone interact. energy: -0.872 local terms energy: -312.932778 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -912.219631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.219631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.219631 (E_RNA) where: Base-Base interactions energy: -486.307 where: short stacking energy: -230.572 Base-Backbone interact. energy: 1.103 local terms energy: -292.014877 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -873.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.385606 (E_RNA) where: Base-Base interactions energy: -464.242 where: short stacking energy: -211.913 Base-Backbone interact. energy: -0.389 local terms energy: -273.754755 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: -135.000 (S_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: 225 Temperature: 1.350000 Total energy: -832.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.984614 (E_RNA) where: Base-Base interactions energy: -449.977 where: short stacking energy: -188.764 Base-Backbone interact. energy: -0.420 local terms energy: -248.587840 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1403.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.925728 (E_RNA) where: Base-Base interactions energy: -875.108 where: short stacking energy: -381.122 Base-Backbone interact. energy: -0.940 local terms energy: -390.878066 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -77.276 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -117.983 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1345.107771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.107771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.107771 (E_RNA) where: Base-Base interactions energy: -822.981 where: short stacking energy: -360.448 Base-Backbone interact. energy: 1.729 local terms energy: -388.855550 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -82.945 flat angles C4'-P-C4' energy: -80.480 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1298.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.534202 (E_RNA) where: Base-Base interactions energy: -818.714 where: short stacking energy: -338.591 Base-Backbone interact. energy: 5.179 local terms energy: -347.999194 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1259.710785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.710785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.910785 (E_RNA) where: Base-Base interactions energy: -759.001 where: short stacking energy: -319.958 Base-Backbone interact. energy: -1.626 local terms energy: -362.283752 where: bonds (distance) C4'-P energy: -67.881 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -99.914 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1237.038770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.038770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.038770 (E_RNA) where: Base-Base interactions energy: -782.349 where: short stacking energy: -311.034 Base-Backbone interact. energy: -2.202 local terms energy: -317.487297 where: bonds (distance) C4'-P energy: -72.053 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1077.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.652629 (E_RNA) where: Base-Base interactions energy: -639.202 where: short stacking energy: -261.629 Base-Backbone interact. energy: -1.778 local terms energy: -301.672584 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -991.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.068398 (E_RNA) where: Base-Base interactions energy: -554.952 where: short stacking energy: -253.687 Base-Backbone interact. energy: -1.097 local terms energy: -304.019330 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -883.249691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.249691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.049691 (E_RNA) where: Base-Base interactions energy: -487.425 where: short stacking energy: -228.866 Base-Backbone interact. energy: 0.756 local terms energy: -263.380546 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -871.275997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.275997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.475997 (E_RNA) where: Base-Base interactions energy: -464.153 where: short stacking energy: -204.822 Base-Backbone interact. energy: 0.111 local terms energy: -270.434028 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -842.643673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.643673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.843673 (E_RNA) where: Base-Base interactions energy: -476.085 where: short stacking energy: -208.966 Base-Backbone interact. energy: 1.748 local terms energy: -240.505762 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1404.725021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.725021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.925021 (E_RNA) where: Base-Base interactions energy: -877.951 where: short stacking energy: -383.928 Base-Backbone interact. energy: 2.656 local terms energy: -392.630005 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -116.624 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1364.475529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.475529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.475529 (E_RNA) where: Base-Base interactions energy: -853.106 where: short stacking energy: -365.723 Base-Backbone interact. energy: -0.807 local terms energy: -375.562245 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -104.703 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1270.517393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.517393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.117393 (E_RNA) where: Base-Base interactions energy: -792.843 where: short stacking energy: -346.341 Base-Backbone interact. energy: 1.460 local terms energy: -347.734323 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -87.115 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1261.481135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.481135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.281135 (E_RNA) where: Base-Base interactions energy: -790.052 where: short stacking energy: -325.051 Base-Backbone interact. energy: -1.664 local terms energy: -336.565404 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -90.339 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1243.276540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.276540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.476540 (E_RNA) where: Base-Base interactions energy: -771.798 where: short stacking energy: -292.239 Base-Backbone interact. energy: -3.190 local terms energy: -331.488711 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -80.185 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1048.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.734728 (E_RNA) where: Base-Base interactions energy: -605.003 where: short stacking energy: -254.294 Base-Backbone interact. energy: -0.190 local terms energy: -306.541397 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -970.050528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.050528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.050528 (E_RNA) where: Base-Base interactions energy: -534.083 where: short stacking energy: -255.755 Base-Backbone interact. energy: -0.484 local terms energy: -300.482790 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -895.089335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.089335 (E_RNA) where: Base-Base interactions energy: -495.839 where: short stacking energy: -214.871 Base-Backbone interact. energy: -0.451 local terms energy: -263.798898 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -872.165360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.165360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.365360 (E_RNA) where: Base-Base interactions energy: -465.725 where: short stacking energy: -199.119 Base-Backbone interact. energy: -1.244 local terms energy: -268.395511 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -843.990080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.990080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.590080 (E_RNA) where: Base-Base interactions energy: -466.976 where: short stacking energy: -206.918 Base-Backbone interact. energy: -0.013 local terms energy: -245.600551 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -65.205 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1396.004003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.004003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.204003 (E_RNA) where: Base-Base interactions energy: -873.540 where: short stacking energy: -389.425 Base-Backbone interact. energy: -2.046 local terms energy: -383.617741 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -87.709 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -102.075 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1356.659777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.659777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.459777 (E_RNA) where: Base-Base interactions energy: -838.944 where: short stacking energy: -367.815 Base-Backbone interact. energy: -1.608 local terms energy: -382.907767 where: bonds (distance) C4'-P energy: -69.750 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -84.145 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -108.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1300.422092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.422092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.422092 (E_RNA) where: Base-Base interactions energy: -811.511 where: short stacking energy: -342.893 Base-Backbone interact. energy: -2.882 local terms energy: -351.029246 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -94.126 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1234.051767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.051767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.251767 (E_RNA) where: Base-Base interactions energy: -751.727 where: short stacking energy: -309.343 Base-Backbone interact. energy: 0.859 local terms energy: -346.383639 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1262.198928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.198928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.998928 (E_RNA) where: Base-Base interactions energy: -784.832 where: short stacking energy: -323.078 Base-Backbone interact. energy: 5.428 local terms energy: -349.594875 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -60.919 tors. eta vs tors. theta energy: -86.777 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1090.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.478766 (E_RNA) where: Base-Base interactions energy: -656.956 where: short stacking energy: -278.083 Base-Backbone interact. energy: -1.724 local terms energy: -296.799230 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -986.712429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.712429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.312429 (E_RNA) where: Base-Base interactions energy: -552.187 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.199 local terms energy: -302.926509 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -879.783556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.783556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.583556 (E_RNA) where: Base-Base interactions energy: -489.582 where: short stacking energy: -231.176 Base-Backbone interact. energy: -0.331 local terms energy: -256.670563 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -862.152759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.152759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.952759 (E_RNA) where: Base-Base interactions energy: -474.620 where: short stacking energy: -203.529 Base-Backbone interact. energy: -1.150 local terms energy: -253.182516 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -837.858335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.858335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.258335 (E_RNA) where: Base-Base interactions energy: -464.451 where: short stacking energy: -184.858 Base-Backbone interact. energy: -0.155 local terms energy: -243.651901 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1396.753049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.753049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.753049 (E_RNA) where: Base-Base interactions energy: -857.617 where: short stacking energy: -382.708 Base-Backbone interact. energy: -0.922 local terms energy: -403.214338 where: bonds (distance) C4'-P energy: -71.549 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -116.531 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1365.815558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.815558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.815558 (E_RNA) where: Base-Base interactions energy: -826.808 where: short stacking energy: -371.371 Base-Backbone interact. energy: -0.865 local terms energy: -403.142373 where: bonds (distance) C4'-P energy: -79.079 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -78.008 flat angles P-C4'-P energy: -62.710 tors. eta vs tors. theta energy: -111.779 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1310.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.296636 (E_RNA) where: Base-Base interactions energy: -809.561 where: short stacking energy: -336.065 Base-Backbone interact. energy: -2.760 local terms energy: -360.975853 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -73.482 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -94.314 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1285.765324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.765324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.965324 (E_RNA) where: Base-Base interactions energy: -805.430 where: short stacking energy: -327.968 Base-Backbone interact. energy: 0.131 local terms energy: -343.665994 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -74.106 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -82.313 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1243.880773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.880773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.880773 (E_RNA) where: Base-Base interactions energy: -751.713 where: short stacking energy: -309.306 Base-Backbone interact. energy: -0.899 local terms energy: -356.268925 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -71.015 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -92.341 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1081.980075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.980075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.980075 (E_RNA) where: Base-Base interactions energy: -621.316 where: short stacking energy: -289.538 Base-Backbone interact. energy: -1.669 local terms energy: -323.994823 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -972.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.968673 (E_RNA) where: Base-Base interactions energy: -560.375 where: short stacking energy: -255.924 Base-Backbone interact. energy: 2.106 local terms energy: -279.700300 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -851.364300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.364300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.164300 (E_RNA) where: Base-Base interactions energy: -459.096 where: short stacking energy: -201.317 Base-Backbone interact. energy: -1.731 local terms energy: -257.337038 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -841.108218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.108218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.308218 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -202.856 Base-Backbone interact. energy: -2.271 local terms energy: -249.312856 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -842.548643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.548643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.548643 (E_RNA) where: Base-Base interactions energy: -465.216 where: short stacking energy: -205.592 Base-Backbone interact. energy: -1.427 local terms energy: -240.905249 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1390.467635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.467635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.467635 (E_RNA) where: Base-Base interactions energy: -857.762 where: short stacking energy: -366.027 Base-Backbone interact. energy: -1.325 local terms energy: -396.380519 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -85.757 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -112.919 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1339.911229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.911229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.711229 (E_RNA) where: Base-Base interactions energy: -838.931 where: short stacking energy: -363.539 Base-Backbone interact. energy: -1.837 local terms energy: -365.943420 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -105.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1338.948926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.948926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.148926 (E_RNA) where: Base-Base interactions energy: -836.593 where: short stacking energy: -330.025 Base-Backbone interact. energy: 0.718 local terms energy: -366.273632 where: bonds (distance) C4'-P energy: -71.685 bonds (distance) P-C4' energy: -81.435 flat angles C4'-P-C4' energy: -80.276 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1278.030254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.030254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.230254 (E_RNA) where: Base-Base interactions energy: -799.836 where: short stacking energy: -321.217 Base-Backbone interact. energy: -1.867 local terms energy: -339.527471 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -77.184 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -83.225 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1255.051199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.051199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.051199 (E_RNA) where: Base-Base interactions energy: -786.773 where: short stacking energy: -332.804 Base-Backbone interact. energy: -0.554 local terms energy: -332.723991 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -90.456 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1102.421090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.421090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.421090 (E_RNA) where: Base-Base interactions energy: -641.994 where: short stacking energy: -274.786 Base-Backbone interact. energy: 3.702 local terms energy: -329.129102 where: bonds (distance) C4'-P energy: -63.170 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -80.019 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -979.013882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.013882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.013882 (E_RNA) where: Base-Base interactions energy: -552.578 where: short stacking energy: -262.505 Base-Backbone interact. energy: -2.295 local terms energy: -289.140420 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -884.776453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.776453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.576453 (E_RNA) where: Base-Base interactions energy: -481.199 where: short stacking energy: -220.790 Base-Backbone interact. energy: -0.149 local terms energy: -270.227955 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -844.141771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.141771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.941771 (E_RNA) where: Base-Base interactions energy: -456.035 where: short stacking energy: -180.266 Base-Backbone interact. energy: -0.872 local terms energy: -254.034890 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -833.628093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.628093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.428093 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -193.035 Base-Backbone interact. energy: 0.986 local terms energy: -260.383023 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -74.462 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1376.226829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.226829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.426829 (E_RNA) where: Base-Base interactions energy: -851.596 where: short stacking energy: -380.193 Base-Backbone interact. energy: -0.636 local terms energy: -387.195273 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -73.505 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -107.261 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1369.558744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.558744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.758744 (E_RNA) where: Base-Base interactions energy: -882.330 where: short stacking energy: -345.939 Base-Backbone interact. energy: 1.133 local terms energy: -351.561724 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -81.696 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1346.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.020944 (E_RNA) where: Base-Base interactions energy: -829.219 where: short stacking energy: -369.607 Base-Backbone interact. energy: -0.915 local terms energy: -380.886790 where: bonds (distance) C4'-P energy: -73.192 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -55.585 tors. eta vs tors. theta energy: -105.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1301.929292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.929292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.929292 (E_RNA) where: Base-Base interactions energy: -809.658 where: short stacking energy: -358.424 Base-Backbone interact. energy: -1.902 local terms energy: -355.369778 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -88.842 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -95.293 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1211.422748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.422748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.022748 (E_RNA) where: Base-Base interactions energy: -736.770 where: short stacking energy: -319.443 Base-Backbone interact. energy: -1.067 local terms energy: -342.185804 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -88.621 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1040.936305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.936305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.336305 (E_RNA) where: Base-Base interactions energy: -608.243 where: short stacking energy: -275.064 Base-Backbone interact. energy: -0.027 local terms energy: -303.066204 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1004.396110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.396110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.796110 (E_RNA) where: Base-Base interactions energy: -575.315 where: short stacking energy: -271.324 Base-Backbone interact. energy: -1.195 local terms energy: -298.285634 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -69.353 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -881.681069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.681069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.681069 (E_RNA) where: Base-Base interactions energy: -485.468 where: short stacking energy: -213.861 Base-Backbone interact. energy: 0.899 local terms energy: -262.111349 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -74.534 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -866.964245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.964245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.764245 (E_RNA) where: Base-Base interactions energy: -479.203 where: short stacking energy: -206.906 Base-Backbone interact. energy: 1.770 local terms energy: -256.331323 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -821.386102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.386102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.186102 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -195.528 Base-Backbone interact. energy: -0.527 local terms energy: -252.684959 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1393.463375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.463375 (E_RNA) where: Base-Base interactions energy: -857.480 where: short stacking energy: -383.492 Base-Backbone interact. energy: -0.414 local terms energy: -400.569220 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -80.947 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -57.174 tors. eta vs tors. theta energy: -108.620 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1381.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.262029 (E_RNA) where: Base-Base interactions energy: -861.315 where: short stacking energy: -345.684 Base-Backbone interact. energy: -2.691 local terms energy: -380.255371 where: bonds (distance) C4'-P energy: -68.775 bonds (distance) P-C4' energy: -78.257 flat angles C4'-P-C4' energy: -82.620 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1343.498138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.498138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.498138 (E_RNA) where: Base-Base interactions energy: -823.344 where: short stacking energy: -369.653 Base-Backbone interact. energy: -0.302 local terms energy: -384.852524 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -83.309 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -105.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1291.294256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.294256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.294256 (E_RNA) where: Base-Base interactions energy: -799.647 where: short stacking energy: -338.428 Base-Backbone interact. energy: 1.200 local terms energy: -357.847364 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -102.836 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1171.205423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.205423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.405423 (E_RNA) where: Base-Base interactions energy: -699.099 where: short stacking energy: -298.195 Base-Backbone interact. energy: -0.320 local terms energy: -334.986236 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -73.525 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -90.182 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1109.628251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.628251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.828251 (E_RNA) where: Base-Base interactions energy: -667.532 where: short stacking energy: -283.325 Base-Backbone interact. energy: 1.512 local terms energy: -315.808244 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -73.457 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -988.717929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.717929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.717929 (E_RNA) where: Base-Base interactions energy: -573.685 where: short stacking energy: -259.800 Base-Backbone interact. energy: -1.146 local terms energy: -278.887288 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -895.492665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.492665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.092665 (E_RNA) where: Base-Base interactions energy: -521.768 where: short stacking energy: -218.546 Base-Backbone interact. energy: -1.021 local terms energy: -241.302817 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -852.387792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.387792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.587792 (E_RNA) where: Base-Base interactions energy: -451.569 where: short stacking energy: -213.937 Base-Backbone interact. energy: -1.752 local terms energy: -271.266694 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -832.053101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.053101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.853101 (E_RNA) where: Base-Base interactions energy: -450.915 where: short stacking energy: -190.123 Base-Backbone interact. energy: -1.407 local terms energy: -246.531538 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1407.306338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.306338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.306338 (E_RNA) where: Base-Base interactions energy: -877.169 where: short stacking energy: -383.737 Base-Backbone interact. energy: -1.471 local terms energy: -393.666412 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -85.998 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -114.519 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1351.825127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.825127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.825127 (E_RNA) where: Base-Base interactions energy: -825.716 where: short stacking energy: -365.304 Base-Backbone interact. energy: -0.955 local terms energy: -390.154358 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -70.149 flat angles C4'-P-C4' energy: -84.513 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -110.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1334.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.412889 (E_RNA) where: Base-Base interactions energy: -838.602 where: short stacking energy: -325.983 Base-Backbone interact. energy: 0.325 local terms energy: -359.136198 where: bonds (distance) C4'-P energy: -64.216 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -59.532 tors. eta vs tors. theta energy: -90.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1278.168728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.168728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.968728 (E_RNA) where: Base-Base interactions energy: -799.424 where: short stacking energy: -325.602 Base-Backbone interact. energy: -1.350 local terms energy: -344.194364 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -92.803 Dist. restrs. and SS energy: -133.200 (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: 233 Temperature: 1.100000 Total energy: -1169.159950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.159950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.159950 (E_RNA) where: Base-Base interactions energy: -684.823 where: short stacking energy: -304.052 Base-Backbone interact. energy: 0.359 local terms energy: -349.695836 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1104.072260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.072260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.872260 (E_RNA) where: Base-Base interactions energy: -651.775 where: short stacking energy: -280.057 Base-Backbone interact. energy: -0.781 local terms energy: -318.316447 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -82.479 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1003.328244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.328244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.328244 (E_RNA) where: Base-Base interactions energy: -584.753 where: short stacking energy: -247.574 Base-Backbone interact. energy: -2.971 local terms energy: -280.604209 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -890.717401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.717401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.517401 (E_RNA) where: Base-Base interactions energy: -490.126 where: short stacking energy: -227.986 Base-Backbone interact. energy: -1.266 local terms energy: -266.125564 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -876.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.215670 (E_RNA) where: Base-Base interactions energy: -492.313 where: short stacking energy: -219.502 Base-Backbone interact. energy: -1.394 local terms energy: -254.509406 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -830.315697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.315697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.315697 (E_RNA) where: Base-Base interactions energy: -459.416 where: short stacking energy: -201.262 Base-Backbone interact. energy: -2.138 local terms energy: -233.762039 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1412.999518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.999518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.999518 (E_RNA) where: Base-Base interactions energy: -863.122 where: short stacking energy: -391.230 Base-Backbone interact. energy: -2.359 local terms energy: -412.518851 where: bonds (distance) C4'-P energy: -80.070 bonds (distance) P-C4' energy: -77.416 flat angles C4'-P-C4' energy: -86.397 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -112.456 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1332.025713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.025713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.225713 (E_RNA) where: Base-Base interactions energy: -811.213 where: short stacking energy: -355.446 Base-Backbone interact. energy: -1.525 local terms energy: -382.487592 where: bonds (distance) C4'-P energy: -73.763 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -100.811 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1328.589655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.589655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.589655 (E_RNA) where: Base-Base interactions energy: -844.252 where: short stacking energy: -330.270 Base-Backbone interact. energy: 1.679 local terms energy: -351.016808 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -78.439 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -87.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1288.032452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.032452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.032452 (E_RNA) where: Base-Base interactions energy: -806.405 where: short stacking energy: -342.421 Base-Backbone interact. energy: 0.623 local terms energy: -347.250826 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -78.847 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -92.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1174.424040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.424040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.224040 (E_RNA) where: Base-Base interactions energy: -709.111 where: short stacking energy: -317.636 Base-Backbone interact. energy: -1.853 local terms energy: -330.259374 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1084.974797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.974797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.974797 (E_RNA) where: Base-Base interactions energy: -675.579 where: short stacking energy: -270.475 Base-Backbone interact. energy: 0.129 local terms energy: -274.525172 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -978.275723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.275723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.075723 (E_RNA) where: Base-Base interactions energy: -557.836 where: short stacking energy: -256.337 Base-Backbone interact. energy: 1.381 local terms energy: -288.620637 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -899.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.415614 (E_RNA) where: Base-Base interactions energy: -477.476 where: short stacking energy: -232.419 Base-Backbone interact. energy: -2.420 local terms energy: -286.519462 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -871.846153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.846153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.846153 (E_RNA) where: Base-Base interactions energy: -470.239 where: short stacking energy: -206.560 Base-Backbone interact. energy: -1.303 local terms energy: -265.304005 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: -135.000 (S_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: 234 Temperature: 1.350000 Total energy: -844.267000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.267000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.467000 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.769 local terms energy: -262.485581 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1393.922033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.922033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.122033 (E_RNA) where: Base-Base interactions energy: -840.565 where: short stacking energy: -373.149 Base-Backbone interact. energy: -0.213 local terms energy: -416.344188 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -79.360 flat angles C4'-P-C4' energy: -82.438 flat angles P-C4'-P energy: -66.391 tors. eta vs tors. theta energy: -117.009 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1330.979918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.979918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.179918 (E_RNA) where: Base-Base interactions energy: -829.779 where: short stacking energy: -321.228 Base-Backbone interact. energy: -0.840 local terms energy: -363.560470 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -91.840 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1289.163511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.163511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.363511 (E_RNA) where: Base-Base interactions energy: -765.578 where: short stacking energy: -328.676 Base-Backbone interact. energy: -2.386 local terms energy: -384.399494 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -103.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1276.980296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.980296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.180296 (E_RNA) where: Base-Base interactions energy: -782.350 where: short stacking energy: -317.973 Base-Backbone interact. energy: -3.094 local terms energy: -354.736818 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -71.702 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -89.398 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1191.233058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.233058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.233058 (E_RNA) where: Base-Base interactions energy: -705.254 where: short stacking energy: -312.558 Base-Backbone interact. energy: -0.843 local terms energy: -350.135678 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -52.664 tors. eta vs tors. theta energy: -85.701 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1107.365465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.365465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.565465 (E_RNA) where: Base-Base interactions energy: -659.516 where: short stacking energy: -278.596 Base-Backbone interact. energy: -2.235 local terms energy: -308.813747 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1011.242902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.242902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.442902 (E_RNA) where: Base-Base interactions energy: -580.403 where: short stacking energy: -257.070 Base-Backbone interact. energy: -2.054 local terms energy: -291.985395 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -889.168999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.168999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.168999 (E_RNA) where: Base-Base interactions energy: -483.089 where: short stacking energy: -214.685 Base-Backbone interact. energy: -1.751 local terms energy: -269.328728 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -866.886230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.886230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.686230 (E_RNA) where: Base-Base interactions energy: -471.548 where: short stacking energy: -224.040 Base-Backbone interact. energy: -1.014 local terms energy: -261.124914 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -817.023258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.023258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.023258 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -191.770 Base-Backbone interact. energy: -1.442 local terms energy: -259.913265 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -76.075 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1379.388230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.588230 (E_RNA) where: Base-Base interactions energy: -865.733 where: short stacking energy: -377.953 Base-Backbone interact. energy: -1.251 local terms energy: -375.603708 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -83.267 flat angles C4'-P-C4' energy: -75.130 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -105.064 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1334.815983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.815983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.015983 (E_RNA) where: Base-Base interactions energy: -825.212 where: short stacking energy: -332.193 Base-Backbone interact. energy: -1.930 local terms energy: -370.873871 where: bonds (distance) C4'-P energy: -76.237 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -76.655 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1280.630157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.630157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.230157 (E_RNA) where: Base-Base interactions energy: -765.909 where: short stacking energy: -344.839 Base-Backbone interact. energy: -1.022 local terms energy: -382.298937 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -82.570 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -102.565 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1258.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.749172 (E_RNA) where: Base-Base interactions energy: -777.285 where: short stacking energy: -325.831 Base-Backbone interact. energy: 3.935 local terms energy: -348.399109 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -91.563 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1180.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.070867 (E_RNA) where: Base-Base interactions energy: -719.161 where: short stacking energy: -305.609 Base-Backbone interact. energy: 1.500 local terms energy: -326.409120 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -77.371 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1113.566557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.566557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.766557 (E_RNA) where: Base-Base interactions energy: -676.123 where: short stacking energy: -291.618 Base-Backbone interact. energy: 0.584 local terms energy: -301.227603 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -74.236 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -979.647979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.647979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.847979 (E_RNA) where: Base-Base interactions energy: -548.724 where: short stacking energy: -236.083 Base-Backbone interact. energy: -2.086 local terms energy: -292.037786 where: bonds (distance) C4'-P energy: -72.528 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -884.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.288257 (E_RNA) where: Base-Base interactions energy: -483.747 where: short stacking energy: -225.822 Base-Backbone interact. energy: 0.180 local terms energy: -267.721301 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -848.757261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.757261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.357261 (E_RNA) where: Base-Base interactions energy: -464.608 where: short stacking energy: -208.291 Base-Backbone interact. energy: -0.857 local terms energy: -251.892122 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -829.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.830318 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -199.254 Base-Backbone interact. energy: 0.246 local terms energy: -260.477735 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1381.581913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.581913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.581913 (E_RNA) where: Base-Base interactions energy: -853.544 where: short stacking energy: -374.559 Base-Backbone interact. energy: 1.232 local terms energy: -394.269264 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -80.449 flat angles C4'-P-C4' energy: -78.746 flat angles P-C4'-P energy: -62.470 tors. eta vs tors. theta energy: -106.132 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1331.224561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.224561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.224561 (E_RNA) where: Base-Base interactions energy: -832.238 where: short stacking energy: -334.792 Base-Backbone interact. energy: -2.888 local terms energy: -361.098478 where: bonds (distance) C4'-P energy: -73.247 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -82.901 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1293.903305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.903305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.703305 (E_RNA) where: Base-Base interactions energy: -774.753 where: short stacking energy: -341.636 Base-Backbone interact. energy: 1.305 local terms energy: -387.255620 where: bonds (distance) C4'-P energy: -72.069 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -86.817 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -106.320 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1260.005196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.005196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.205196 (E_RNA) where: Base-Base interactions energy: -773.357 where: short stacking energy: -317.274 Base-Backbone interact. energy: -3.690 local terms energy: -346.157667 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1175.720293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.720293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.720293 (E_RNA) where: Base-Base interactions energy: -708.600 where: short stacking energy: -292.438 Base-Backbone interact. energy: 1.756 local terms energy: -333.876454 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -83.448 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1092.602463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.602463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.402463 (E_RNA) where: Base-Base interactions energy: -649.384 where: short stacking energy: -279.210 Base-Backbone interact. energy: 2.332 local terms energy: -312.350435 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -992.051684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.051684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.851684 (E_RNA) where: Base-Base interactions energy: -530.757 where: short stacking energy: -234.292 Base-Backbone interact. energy: -1.171 local terms energy: -326.922754 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -74.086 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -912.666142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.666142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.466142 (E_RNA) where: Base-Base interactions energy: -501.613 where: short stacking energy: -234.690 Base-Backbone interact. energy: 0.530 local terms energy: -278.382461 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -880.228748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.228748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.828748 (E_RNA) where: Base-Base interactions energy: -486.576 where: short stacking energy: -236.806 Base-Backbone interact. energy: 1.186 local terms energy: -263.438925 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -825.192624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.192624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.992624 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -183.968 Base-Backbone interact. energy: -0.694 local terms energy: -259.004527 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1378.256049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.256049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.256049 (E_RNA) where: Base-Base interactions energy: -864.308 where: short stacking energy: -373.323 Base-Backbone interact. energy: -0.678 local terms energy: -378.269683 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1336.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.632057 (E_RNA) where: Base-Base interactions energy: -837.199 where: short stacking energy: -324.294 Base-Backbone interact. energy: 0.773 local terms energy: -365.205886 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -60.692 tors. eta vs tors. theta energy: -91.911 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1296.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.897768 (E_RNA) where: Base-Base interactions energy: -774.609 where: short stacking energy: -337.091 Base-Backbone interact. energy: -2.268 local terms energy: -383.020897 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -97.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1248.931426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.931426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.931426 (E_RNA) where: Base-Base interactions energy: -766.072 where: short stacking energy: -326.800 Base-Backbone interact. energy: 0.103 local terms energy: -347.963128 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -75.372 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1176.969855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.969855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.769855 (E_RNA) where: Base-Base interactions energy: -705.635 where: short stacking energy: -282.413 Base-Backbone interact. energy: -2.242 local terms energy: -335.893278 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1084.799022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.799022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.999022 (E_RNA) where: Base-Base interactions energy: -668.658 where: short stacking energy: -260.067 Base-Backbone interact. energy: 1.734 local terms energy: -281.075518 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -999.455724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.455724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.855724 (E_RNA) where: Base-Base interactions energy: -564.083 where: short stacking energy: -244.658 Base-Backbone interact. energy: -1.213 local terms energy: -304.559904 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -878.829042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.829042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.829042 (E_RNA) where: Base-Base interactions energy: -463.809 where: short stacking energy: -202.288 Base-Backbone interact. energy: -1.796 local terms energy: -278.224305 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -866.775152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.575152 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -217.978 Base-Backbone interact. energy: -1.252 local terms energy: -281.641695 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -801.393272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.393272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.393272 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -178.448 Base-Backbone interact. energy: -1.543 local terms energy: -232.634569 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1375.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.457573 (E_RNA) where: Base-Base interactions energy: -850.967 where: short stacking energy: -371.303 Base-Backbone interact. energy: 0.462 local terms energy: -387.952823 where: bonds (distance) C4'-P energy: -74.191 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -83.717 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -97.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1349.287562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.087562 (E_RNA) where: Base-Base interactions energy: -848.842 where: short stacking energy: -338.185 Base-Backbone interact. energy: -3.034 local terms energy: -364.211455 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -75.523 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -95.776 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1261.287237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.287237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.087237 (E_RNA) where: Base-Base interactions energy: -782.213 where: short stacking energy: -330.792 Base-Backbone interact. energy: -0.424 local terms energy: -345.450149 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1273.212505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.212505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.212505 (E_RNA) where: Base-Base interactions energy: -789.881 where: short stacking energy: -332.378 Base-Backbone interact. energy: -1.125 local terms energy: -347.205946 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -84.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1200.557276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.557276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.357276 (E_RNA) where: Base-Base interactions energy: -726.920 where: short stacking energy: -319.662 Base-Backbone interact. energy: 0.606 local terms energy: -341.043478 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -81.660 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -87.731 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1099.839113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.839113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.839113 (E_RNA) where: Base-Base interactions energy: -674.318 where: short stacking energy: -268.611 Base-Backbone interact. energy: -0.762 local terms energy: -289.759201 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -995.982334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.982334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.982334 (E_RNA) where: Base-Base interactions energy: -561.426 where: short stacking energy: -232.437 Base-Backbone interact. energy: -1.391 local terms energy: -298.165384 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -54.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -871.911222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.911222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.911222 (E_RNA) where: Base-Base interactions energy: -459.715 where: short stacking energy: -215.379 Base-Backbone interact. energy: 2.320 local terms energy: -279.516332 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -72.455 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -880.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.386669 (E_RNA) where: Base-Base interactions energy: -479.402 where: short stacking energy: -209.831 Base-Backbone interact. energy: -0.788 local terms energy: -267.196472 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -830.730431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.730431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.930431 (E_RNA) where: Base-Base interactions energy: -473.214 where: short stacking energy: -183.866 Base-Backbone interact. energy: 3.287 local terms energy: -233.003131 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1388.279667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.279667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.279667 (E_RNA) where: Base-Base interactions energy: -875.954 where: short stacking energy: -377.261 Base-Backbone interact. energy: -1.885 local terms energy: -375.440628 where: bonds (distance) C4'-P energy: -70.313 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -101.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1345.643435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.443435 (E_RNA) where: Base-Base interactions energy: -833.417 where: short stacking energy: -367.503 Base-Backbone interact. energy: -2.456 local terms energy: -376.570532 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -100.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1288.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.032257 (E_RNA) where: Base-Base interactions energy: -805.023 where: short stacking energy: -328.517 Base-Backbone interact. energy: -1.389 local terms energy: -348.620107 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -83.624 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -93.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1228.366053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.366053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.366053 (E_RNA) where: Base-Base interactions energy: -753.983 where: short stacking energy: -323.431 Base-Backbone interact. energy: -1.285 local terms energy: -338.098550 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -91.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1190.884098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.884098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.084098 (E_RNA) where: Base-Base interactions energy: -716.268 where: short stacking energy: -282.153 Base-Backbone interact. energy: 0.994 local terms energy: -338.809504 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1074.043471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.043471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.843471 (E_RNA) where: Base-Base interactions energy: -633.045 where: short stacking energy: -272.120 Base-Backbone interact. energy: -0.422 local terms energy: -307.376778 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1011.342085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.342085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.142085 (E_RNA) where: Base-Base interactions energy: -564.651 where: short stacking energy: -250.959 Base-Backbone interact. energy: -1.672 local terms energy: -311.819195 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -899.021602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.021602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.021602 (E_RNA) where: Base-Base interactions energy: -488.879 where: short stacking energy: -231.964 Base-Backbone interact. energy: 0.561 local terms energy: -275.703308 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -882.345972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.345972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.945972 (E_RNA) where: Base-Base interactions energy: -501.652 where: short stacking energy: -220.832 Base-Backbone interact. energy: -0.773 local terms energy: -248.521352 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -825.669856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.669856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.469856 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.212 local terms energy: -253.631436 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1400.865663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.865663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.265663 (E_RNA) where: Base-Base interactions energy: -890.522 where: short stacking energy: -358.953 Base-Backbone interact. energy: -1.552 local terms energy: -379.191654 where: bonds (distance) C4'-P energy: -69.506 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -54.978 tors. eta vs tors. theta energy: -98.731 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1337.428756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.428756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.628756 (E_RNA) where: Base-Base interactions energy: -825.699 where: short stacking energy: -355.743 Base-Backbone interact. energy: 0.143 local terms energy: -375.072470 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -105.761 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1263.093625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.093625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.293625 (E_RNA) where: Base-Base interactions energy: -764.032 where: short stacking energy: -333.584 Base-Backbone interact. energy: 2.062 local terms energy: -364.323598 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -73.048 flat angles C4'-P-C4' energy: -76.590 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -96.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1268.441028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.641028 (E_RNA) where: Base-Base interactions energy: -784.247 where: short stacking energy: -345.011 Base-Backbone interact. energy: 4.278 local terms energy: -351.671413 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -96.198 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1190.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.386614 (E_RNA) where: Base-Base interactions energy: -709.564 where: short stacking energy: -329.187 Base-Backbone interact. energy: 3.488 local terms energy: -349.310653 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -95.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1052.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.157359 (E_RNA) where: Base-Base interactions energy: -599.533 where: short stacking energy: -300.456 Base-Backbone interact. energy: -0.586 local terms energy: -319.038128 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1057.568616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.568616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.368616 (E_RNA) where: Base-Base interactions energy: -611.539 where: short stacking energy: -261.941 Base-Backbone interact. energy: 2.205 local terms energy: -315.034099 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -926.698062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.898062 (E_RNA) where: Base-Base interactions energy: -499.844 where: short stacking energy: -224.500 Base-Backbone interact. energy: -0.789 local terms energy: -289.265184 where: bonds (distance) C4'-P energy: -75.284 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -868.725518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.725518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.525518 (E_RNA) where: Base-Base interactions energy: -474.086 where: short stacking energy: -201.954 Base-Backbone interact. energy: -0.091 local terms energy: -261.349057 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -826.786083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.786083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.586083 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -187.175 Base-Backbone interact. energy: -2.502 local terms energy: -251.629675 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1387.522520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.522520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.522520 (E_RNA) where: Base-Base interactions energy: -844.340 where: short stacking energy: -374.171 Base-Backbone interact. energy: -1.958 local terms energy: -406.224505 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -111.533 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1383.794838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.794838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.594838 (E_RNA) where: Base-Base interactions energy: -871.309 where: short stacking energy: -355.540 Base-Backbone interact. energy: -2.093 local terms energy: -377.193327 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -77.890 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1255.404971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.404971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.404971 (E_RNA) where: Base-Base interactions energy: -762.439 where: short stacking energy: -329.460 Base-Backbone interact. energy: -3.310 local terms energy: -354.656286 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -83.424 flat angles P-C4'-P energy: -58.058 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1238.290527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.290527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.490527 (E_RNA) where: Base-Base interactions energy: -735.546 where: short stacking energy: -321.207 Base-Backbone interact. energy: -0.403 local terms energy: -365.541836 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -93.158 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1151.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.508049 (E_RNA) where: Base-Base interactions energy: -711.798 where: short stacking energy: -276.511 Base-Backbone interact. energy: -0.963 local terms energy: -305.747270 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1010.038220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.038220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.638220 (E_RNA) where: Base-Base interactions energy: -575.834 where: short stacking energy: -275.682 Base-Backbone interact. energy: 0.064 local terms energy: -302.867714 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -70.434 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1057.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.618426 (E_RNA) where: Base-Base interactions energy: -610.724 where: short stacking energy: -257.493 Base-Backbone interact. energy: -2.756 local terms energy: -309.138624 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -71.128 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -862.541983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.541983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.541983 (E_RNA) where: Base-Base interactions energy: -487.755 where: short stacking energy: -222.778 Base-Backbone interact. energy: -0.600 local terms energy: -239.187139 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -878.158021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.158021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.358021 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -208.175 Base-Backbone interact. energy: -1.269 local terms energy: -277.894734 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -823.534637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.534637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.334637 (E_RNA) where: Base-Base interactions energy: -464.527 where: short stacking energy: -219.777 Base-Backbone interact. energy: -0.858 local terms energy: -224.950303 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1387.464508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.464508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.464508 (E_RNA) where: Base-Base interactions energy: -845.713 where: short stacking energy: -366.646 Base-Backbone interact. energy: -1.320 local terms energy: -405.431142 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -79.393 flat angles C4'-P-C4' energy: -90.673 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -110.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1376.798268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.798268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.598268 (E_RNA) where: Base-Base interactions energy: -875.634 where: short stacking energy: -348.924 Base-Backbone interact. energy: -0.585 local terms energy: -367.379937 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -71.027 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -92.034 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1280.248723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.248723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.248723 (E_RNA) where: Base-Base interactions energy: -787.444 where: short stacking energy: -344.003 Base-Backbone interact. energy: -0.334 local terms energy: -357.470567 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1222.400276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.400276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.200276 (E_RNA) where: Base-Base interactions energy: -729.709 where: short stacking energy: -317.650 Base-Backbone interact. energy: -0.429 local terms energy: -359.061797 where: bonds (distance) C4'-P energy: -67.037 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: -133.200 (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: 243 Temperature: 1.100000 Total energy: -1147.855753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.855753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.855753 (E_RNA) where: Base-Base interactions energy: -677.535 where: short stacking energy: -283.987 Base-Backbone interact. energy: -1.040 local terms energy: -334.281219 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1076.353154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.353154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.953154 (E_RNA) where: Base-Base interactions energy: -614.053 where: short stacking energy: -257.461 Base-Backbone interact. energy: -0.953 local terms energy: -329.946958 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -58.134 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1025.076353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.476353 (E_RNA) where: Base-Base interactions energy: -598.927 where: short stacking energy: -276.820 Base-Backbone interact. energy: 1.165 local terms energy: -297.714069 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -74.037 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -888.715061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.715061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.115061 (E_RNA) where: Base-Base interactions energy: -478.024 where: short stacking energy: -204.409 Base-Backbone interact. energy: -2.264 local terms energy: -278.826880 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -868.634334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.634334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.634334 (E_RNA) where: Base-Base interactions energy: -496.246 where: short stacking energy: -205.439 Base-Backbone interact. energy: -4.251 local terms energy: -233.137744 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: -135.000 (S_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: 243 Temperature: 1.350000 Total energy: -815.446976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.446976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.046976 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -194.588 Base-Backbone interact. energy: -0.558 local terms energy: -259.256147 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1385.628679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.628679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.628679 (E_RNA) where: Base-Base interactions energy: -850.659 where: short stacking energy: -369.007 Base-Backbone interact. energy: -1.193 local terms energy: -398.775851 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -54.404 tors. eta vs tors. theta energy: -107.657 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1368.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.017871 (E_RNA) where: Base-Base interactions energy: -875.649 where: short stacking energy: -350.845 Base-Backbone interact. energy: 0.723 local terms energy: -357.092409 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -84.791 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -91.114 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1269.092388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.092388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.292388 (E_RNA) where: Base-Base interactions energy: -781.853 where: short stacking energy: -319.504 Base-Backbone interact. energy: 0.130 local terms energy: -350.568752 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -79.993 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1215.529338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.529338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.729338 (E_RNA) where: Base-Base interactions energy: -744.900 where: short stacking energy: -320.637 Base-Backbone interact. energy: -0.867 local terms energy: -332.961695 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -82.963 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -94.073 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1163.872806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.872806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.872806 (E_RNA) where: Base-Base interactions energy: -703.274 where: short stacking energy: -295.442 Base-Backbone interact. energy: -1.107 local terms energy: -324.491434 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -87.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1094.153652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.353652 (E_RNA) where: Base-Base interactions energy: -666.457 where: short stacking energy: -275.438 Base-Backbone interact. energy: 0.962 local terms energy: -291.858160 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1007.094664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.094664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.294664 (E_RNA) where: Base-Base interactions energy: -581.846 where: short stacking energy: -267.704 Base-Backbone interact. energy: -2.798 local terms energy: -285.650723 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -905.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.278706 (E_RNA) where: Base-Base interactions energy: -512.304 where: short stacking energy: -230.024 Base-Backbone interact. energy: -1.551 local terms energy: -256.423402 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -885.258799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.258799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.458799 (E_RNA) where: Base-Base interactions energy: -483.672 where: short stacking energy: -222.301 Base-Backbone interact. energy: -0.744 local terms energy: -264.042376 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -848.922527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.922527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.722527 (E_RNA) where: Base-Base interactions energy: -469.831 where: short stacking energy: -202.155 Base-Backbone interact. energy: -1.824 local terms energy: -244.068070 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1390.258699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.258699 (E_RNA) where: Base-Base interactions energy: -856.790 where: short stacking energy: -389.941 Base-Backbone interact. energy: -1.506 local terms energy: -396.963056 where: bonds (distance) C4'-P energy: -72.922 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -91.400 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -115.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1399.437366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.037366 (E_RNA) where: Base-Base interactions energy: -900.353 where: short stacking energy: -350.315 Base-Backbone interact. energy: 3.076 local terms energy: -370.760356 where: bonds (distance) C4'-P energy: -66.920 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: -101.612 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1276.148312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.148312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.148312 (E_RNA) where: Base-Base interactions energy: -797.976 where: short stacking energy: -350.393 Base-Backbone interact. energy: -0.108 local terms energy: -343.063523 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -93.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1233.218494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.218494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.418494 (E_RNA) where: Base-Base interactions energy: -760.183 where: short stacking energy: -343.902 Base-Backbone interact. energy: -2.467 local terms energy: -333.768195 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -94.055 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1169.798938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.798938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.998938 (E_RNA) where: Base-Base interactions energy: -700.873 where: short stacking energy: -301.552 Base-Backbone interact. energy: 2.034 local terms energy: -334.159055 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1073.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.293087 (E_RNA) where: Base-Base interactions energy: -628.706 where: short stacking energy: -274.149 Base-Backbone interact. energy: -1.304 local terms energy: -308.283762 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1021.020929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.020929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.820929 (E_RNA) where: Base-Base interactions energy: -580.323 where: short stacking energy: -246.505 Base-Backbone interact. energy: -1.700 local terms energy: -305.798369 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -873.478073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.478073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.278073 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -210.648 Base-Backbone interact. energy: -1.866 local terms energy: -258.766971 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -70.546 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -868.936636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.936636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.936636 (E_RNA) where: Base-Base interactions energy: -486.492 where: short stacking energy: -206.206 Base-Backbone interact. energy: 0.684 local terms energy: -248.128180 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -857.997668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.997668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.797668 (E_RNA) where: Base-Base interactions energy: -483.675 where: short stacking energy: -205.785 Base-Backbone interact. energy: -0.155 local terms energy: -240.967061 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1422.905079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.905079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.105079 (E_RNA) where: Base-Base interactions energy: -911.211 where: short stacking energy: -365.471 Base-Backbone interact. energy: 0.675 local terms energy: -375.568848 where: bonds (distance) C4'-P energy: -78.089 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1374.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.938716 (E_RNA) where: Base-Base interactions energy: -848.138 where: short stacking energy: -373.455 Base-Backbone interact. energy: 1.082 local terms energy: -390.882411 where: bonds (distance) C4'-P energy: -73.732 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -103.780 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1266.155662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.155662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.355662 (E_RNA) where: Base-Base interactions energy: -777.840 where: short stacking energy: -327.407 Base-Backbone interact. energy: 2.506 local terms energy: -354.021835 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -75.355 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1219.823981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.823981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.823981 (E_RNA) where: Base-Base interactions energy: -719.149 where: short stacking energy: -318.835 Base-Backbone interact. energy: -0.431 local terms energy: -365.244469 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -88.118 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1183.981288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.981288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.781288 (E_RNA) where: Base-Base interactions energy: -709.409 where: short stacking energy: -294.087 Base-Backbone interact. energy: 0.218 local terms energy: -341.590865 where: bonds (distance) C4'-P energy: -80.585 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1079.101451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.101451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.701451 (E_RNA) where: Base-Base interactions energy: -615.396 where: short stacking energy: -271.384 Base-Backbone interact. energy: -0.265 local terms energy: -332.039729 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -68.956 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1019.980693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.980693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.580693 (E_RNA) where: Base-Base interactions energy: -579.349 where: short stacking energy: -249.662 Base-Backbone interact. energy: -0.548 local terms energy: -308.683268 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -877.256517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.256517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.056517 (E_RNA) where: Base-Base interactions energy: -501.073 where: short stacking energy: -220.993 Base-Backbone interact. energy: 1.972 local terms energy: -244.955977 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -877.715591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.315591 (E_RNA) where: Base-Base interactions energy: -460.599 where: short stacking energy: -209.071 Base-Backbone interact. energy: -0.993 local terms energy: -284.723503 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -69.497 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -856.427021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.427021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.027021 (E_RNA) where: Base-Base interactions energy: -473.759 where: short stacking energy: -206.525 Base-Backbone interact. energy: -1.691 local terms energy: -249.576440 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1386.323882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.323882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.323882 (E_RNA) where: Base-Base interactions energy: -892.843 where: short stacking energy: -368.583 Base-Backbone interact. energy: 0.747 local terms energy: -359.228742 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -53.206 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1355.369053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.369053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.369053 (E_RNA) where: Base-Base interactions energy: -822.488 where: short stacking energy: -368.813 Base-Backbone interact. energy: -1.370 local terms energy: -396.511464 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -112.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1266.984124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.984124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.184124 (E_RNA) where: Base-Base interactions energy: -775.982 where: short stacking energy: -341.376 Base-Backbone interact. energy: -0.219 local terms energy: -353.982604 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -69.816 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -54.835 tors. eta vs tors. theta energy: -87.142 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1245.034996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.034996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.434996 (E_RNA) where: Base-Base interactions energy: -791.622 where: short stacking energy: -351.144 Base-Backbone interact. energy: -1.095 local terms energy: -322.717152 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -73.460 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -96.367 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1159.837010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.837010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.037010 (E_RNA) where: Base-Base interactions energy: -697.277 where: short stacking energy: -294.538 Base-Backbone interact. energy: -1.714 local terms energy: -324.045570 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -86.124 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1081.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.368093 (E_RNA) where: Base-Base interactions energy: -640.782 where: short stacking energy: -283.721 Base-Backbone interact. energy: 1.542 local terms energy: -313.127986 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -71.470 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -75.436 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1054.797050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.797050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.597050 (E_RNA) where: Base-Base interactions energy: -606.307 where: short stacking energy: -271.801 Base-Backbone interact. energy: -1.586 local terms energy: -313.704501 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -892.690409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.690409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.290409 (E_RNA) where: Base-Base interactions energy: -476.389 where: short stacking energy: -222.754 Base-Backbone interact. energy: -2.297 local terms energy: -282.604546 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -837.539126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.539126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.739126 (E_RNA) where: Base-Base interactions energy: -449.194 where: short stacking energy: -186.776 Base-Backbone interact. energy: 9.744 local terms energy: -261.288863 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -896.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.727456 (E_RNA) where: Base-Base interactions energy: -491.609 where: short stacking energy: -202.964 Base-Backbone interact. energy: 0.507 local terms energy: -272.625361 where: bonds (distance) C4'-P energy: -65.421 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1389.590747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.590747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.790747 (E_RNA) where: Base-Base interactions energy: -846.393 where: short stacking energy: -383.022 Base-Backbone interact. energy: -0.208 local terms energy: -406.189080 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -88.422 flat angles P-C4'-P energy: -59.209 tors. eta vs tors. theta energy: -114.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1405.409683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.409683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.209683 (E_RNA) where: Base-Base interactions energy: -903.559 where: short stacking energy: -358.905 Base-Backbone interact. energy: -1.459 local terms energy: -367.191010 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -75.661 flat angles C4'-P-C4' energy: -81.873 flat angles P-C4'-P energy: -56.086 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1290.617815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.817815 (E_RNA) where: Base-Base interactions energy: -802.216 where: short stacking energy: -331.860 Base-Backbone interact. energy: -2.878 local terms energy: -348.723913 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -76.504 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1266.005028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.005028 (E_RNA) where: Base-Base interactions energy: -767.043 where: short stacking energy: -349.186 Base-Backbone interact. energy: -0.633 local terms energy: -363.328526 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -99.882 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1136.680469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.680469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.880469 (E_RNA) where: Base-Base interactions energy: -691.042 where: short stacking energy: -280.532 Base-Backbone interact. energy: 0.572 local terms energy: -309.410287 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1069.097788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.097788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.297788 (E_RNA) where: Base-Base interactions energy: -631.102 where: short stacking energy: -262.691 Base-Backbone interact. energy: -2.040 local terms energy: -299.155457 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1077.501669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.501669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.501669 (E_RNA) where: Base-Base interactions energy: -615.809 where: short stacking energy: -273.630 Base-Backbone interact. energy: -1.457 local terms energy: -325.235497 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -74.661 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -884.348947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.348947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.748947 (E_RNA) where: Base-Base interactions energy: -472.705 where: short stacking energy: -216.444 Base-Backbone interact. energy: -0.569 local terms energy: -281.474971 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -863.819104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.419104 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -203.963 Base-Backbone interact. energy: 3.164 local terms energy: -255.522266 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -892.021753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.021753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.221753 (E_RNA) where: Base-Base interactions energy: -523.678 where: short stacking energy: -213.085 Base-Backbone interact. energy: -2.064 local terms energy: -229.479803 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1398.922203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.922203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.122203 (E_RNA) where: Base-Base interactions energy: -843.230 where: short stacking energy: -392.190 Base-Backbone interact. energy: -1.418 local terms energy: -417.474656 where: bonds (distance) C4'-P energy: -76.292 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -83.818 flat angles P-C4'-P energy: -64.351 tors. eta vs tors. theta energy: -114.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1402.016708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.016708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.016708 (E_RNA) where: Base-Base interactions energy: -887.064 where: short stacking energy: -354.898 Base-Backbone interact. energy: -1.971 local terms energy: -377.981914 where: bonds (distance) C4'-P energy: -80.003 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1312.462718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.462718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.262718 (E_RNA) where: Base-Base interactions energy: -804.546 where: short stacking energy: -354.479 Base-Backbone interact. energy: -2.074 local terms energy: -372.642123 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -61.317 tors. eta vs tors. theta energy: -93.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1234.947275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.947275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.747275 (E_RNA) where: Base-Base interactions energy: -742.610 where: short stacking energy: -313.297 Base-Backbone interact. energy: -0.997 local terms energy: -358.140308 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -91.420 Dist. restrs. and SS energy: -133.200 (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: 249 Temperature: 1.100000 Total energy: -1170.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.538974 (E_RNA) where: Base-Base interactions energy: -698.476 where: short stacking energy: -297.475 Base-Backbone interact. energy: -2.508 local terms energy: -332.555717 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -88.681 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1024.736484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.736484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.536484 (E_RNA) where: Base-Base interactions energy: -588.417 where: short stacking energy: -259.091 Base-Backbone interact. energy: -2.415 local terms energy: -300.704289 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -69.019 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1054.619201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.619201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.619201 (E_RNA) where: Base-Base interactions energy: -626.245 where: short stacking energy: -275.600 Base-Backbone interact. energy: -0.735 local terms energy: -292.639498 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -72.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -864.753560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.753560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.153560 (E_RNA) where: Base-Base interactions energy: -457.851 where: short stacking energy: -209.432 Base-Backbone interact. energy: -1.457 local terms energy: -275.845043 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -862.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.950502 (E_RNA) where: Base-Base interactions energy: -464.278 where: short stacking energy: -203.286 Base-Backbone interact. energy: 2.226 local terms energy: -266.898404 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -841.464081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.464081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.264081 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -194.157 Base-Backbone interact. energy: -1.069 local terms energy: -252.377556 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1422.873650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.873650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.073650 (E_RNA) where: Base-Base interactions energy: -917.183 where: short stacking energy: -375.907 Base-Backbone interact. energy: -1.366 local terms energy: -367.524562 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -55.393 tors. eta vs tors. theta energy: -100.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1331.562748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.562748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.362748 (E_RNA) where: Base-Base interactions energy: -830.582 where: short stacking energy: -351.366 Base-Backbone interact. energy: -1.624 local terms energy: -366.156596 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -97.009 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1297.704679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.704679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.904679 (E_RNA) where: Base-Base interactions energy: -809.660 where: short stacking energy: -349.201 Base-Backbone interact. energy: 1.606 local terms energy: -352.850764 where: bonds (distance) C4'-P energy: -72.562 bonds (distance) P-C4' energy: -65.644 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1266.756434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.756434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.756434 (E_RNA) where: Base-Base interactions energy: -774.067 where: short stacking energy: -352.504 Base-Backbone interact. energy: -1.606 local terms energy: -356.083124 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -100.215 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1172.113133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.113133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.113133 (E_RNA) where: Base-Base interactions energy: -687.339 where: short stacking energy: -303.751 Base-Backbone interact. energy: -3.010 local terms energy: -346.764629 where: bonds (distance) C4'-P energy: -72.761 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1060.361695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.361695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.961695 (E_RNA) where: Base-Base interactions energy: -618.720 where: short stacking energy: -264.561 Base-Backbone interact. energy: -1.579 local terms energy: -308.662561 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -65.338 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1036.685021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.685021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.885021 (E_RNA) where: Base-Base interactions energy: -601.022 where: short stacking energy: -252.293 Base-Backbone interact. energy: -1.203 local terms energy: -297.659833 where: bonds (distance) C4'-P energy: -67.404 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -881.427730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.427730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.427730 (E_RNA) where: Base-Base interactions energy: -484.078 where: short stacking energy: -207.598 Base-Backbone interact. energy: -1.183 local terms energy: -261.166418 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -855.871808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.871808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.071808 (E_RNA) where: Base-Base interactions energy: -469.295 where: short stacking energy: -218.333 Base-Backbone interact. energy: 0.824 local terms energy: -250.600518 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -821.793434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.793434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.793434 (E_RNA) where: Base-Base interactions energy: -451.932 where: short stacking energy: -182.660 Base-Backbone interact. energy: 2.121 local terms energy: -236.982132 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1454.436045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.436045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.436045 (E_RNA) where: Base-Base interactions energy: -936.638 where: short stacking energy: -385.267 Base-Backbone interact. energy: 0.193 local terms energy: -382.991571 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -80.459 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -99.737 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1344.571289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.571289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.171289 (E_RNA) where: Base-Base interactions energy: -832.321 where: short stacking energy: -346.303 Base-Backbone interact. energy: -3.443 local terms energy: -377.407313 where: bonds (distance) C4'-P energy: -81.302 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -93.169 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1319.349367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.349367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.349367 (E_RNA) where: Base-Base interactions energy: -807.265 where: short stacking energy: -337.009 Base-Backbone interact. energy: 0.713 local terms energy: -377.798176 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -84.277 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1220.739280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.739280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.539280 (E_RNA) where: Base-Base interactions energy: -738.034 where: short stacking energy: -322.689 Base-Backbone interact. energy: -0.951 local terms energy: -348.553487 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -71.829 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: -133.200 (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: 251 Temperature: 1.100000 Total energy: -1150.738192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.738192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.738192 (E_RNA) where: Base-Base interactions energy: -691.014 where: short stacking energy: -293.263 Base-Backbone interact. energy: -1.985 local terms energy: -322.738611 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1037.524445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.124445 (E_RNA) where: Base-Base interactions energy: -595.223 where: short stacking energy: -261.633 Base-Backbone interact. energy: 0.026 local terms energy: -310.928007 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -74.684 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1044.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.635959 (E_RNA) where: Base-Base interactions energy: -620.765 where: short stacking energy: -258.554 Base-Backbone interact. energy: 0.169 local terms energy: -289.040052 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -882.671173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.671173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.671173 (E_RNA) where: Base-Base interactions energy: -469.702 where: short stacking energy: -217.143 Base-Backbone interact. energy: -1.758 local terms energy: -276.210427 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -859.953339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.953339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.153339 (E_RNA) where: Base-Base interactions energy: -462.296 where: short stacking energy: -201.626 Base-Backbone interact. energy: -1.215 local terms energy: -259.641727 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -833.266532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.266532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.866532 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -202.722 Base-Backbone interact. energy: -2.032 local terms energy: -252.447462 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1452.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.386580 (E_RNA) where: Base-Base interactions energy: -930.624 where: short stacking energy: -380.294 Base-Backbone interact. energy: -3.396 local terms energy: -381.366626 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -85.527 flat angles P-C4'-P energy: -64.400 tors. eta vs tors. theta energy: -105.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1284.463793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.463793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.663793 (E_RNA) where: Base-Base interactions energy: -779.083 where: short stacking energy: -335.480 Base-Backbone interact. energy: -1.948 local terms energy: -366.632568 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -87.233 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 1.000000 Total energy: -1321.587363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.587363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.587363 (E_RNA) where: Base-Base interactions energy: -804.879 where: short stacking energy: -359.987 Base-Backbone interact. energy: -0.929 local terms energy: -380.779316 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -84.418 flat angles P-C4'-P energy: -63.749 tors. eta vs tors. theta energy: -99.267 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1249.629985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.629985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.829985 (E_RNA) where: Base-Base interactions energy: -750.358 where: short stacking energy: -335.906 Base-Backbone interact. energy: -1.087 local terms energy: -361.384804 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -99.742 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1183.346097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.346097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.946097 (E_RNA) where: Base-Base interactions energy: -715.464 where: short stacking energy: -314.252 Base-Backbone interact. energy: -2.361 local terms energy: -334.120158 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -72.236 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -46.857 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1032.109406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.109406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.709406 (E_RNA) where: Base-Base interactions energy: -591.552 where: short stacking energy: -276.804 Base-Backbone interact. energy: -1.004 local terms energy: -308.153357 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1033.317332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.317332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.317332 (E_RNA) where: Base-Base interactions energy: -627.788 where: short stacking energy: -272.265 Base-Backbone interact. energy: 0.675 local terms energy: -271.204836 where: bonds (distance) C4'-P energy: -67.381 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -873.245628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.245628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.245628 (E_RNA) where: Base-Base interactions energy: -479.802 where: short stacking energy: -208.390 Base-Backbone interact. energy: -1.213 local terms energy: -257.230580 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -851.033934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.033934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.633934 (E_RNA) where: Base-Base interactions energy: -472.435 where: short stacking energy: -208.541 Base-Backbone interact. energy: -1.112 local terms energy: -246.087117 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -838.177669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.177669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.977669 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -190.403 Base-Backbone interact. energy: 6.124 local terms energy: -270.657763 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1438.706342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.706342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.706342 (E_RNA) where: Base-Base interactions energy: -918.743 where: short stacking energy: -364.490 Base-Backbone interact. energy: 1.261 local terms energy: -386.224571 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -86.068 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -106.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1337.323315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.323315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.523315 (E_RNA) where: Base-Base interactions energy: -795.118 where: short stacking energy: -354.583 Base-Backbone interact. energy: -0.354 local terms energy: -405.051972 where: bonds (distance) C4'-P energy: -79.396 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -86.764 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -109.282 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1266.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.374172 (E_RNA) where: Base-Base interactions energy: -789.616 where: short stacking energy: -352.270 Base-Backbone interact. energy: -1.314 local terms energy: -338.443483 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -91.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1257.184366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.184366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.784366 (E_RNA) where: Base-Base interactions energy: -750.621 where: short stacking energy: -333.803 Base-Backbone interact. energy: 0.083 local terms energy: -375.246655 where: bonds (distance) C4'-P energy: -68.917 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -99.818 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1145.938878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.938878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.938878 (E_RNA) where: Base-Base interactions energy: -706.514 where: short stacking energy: -299.027 Base-Backbone interact. energy: -1.389 local terms energy: -303.036374 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -77.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1081.236193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.236193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.236193 (E_RNA) where: Base-Base interactions energy: -633.878 where: short stacking energy: -272.135 Base-Backbone interact. energy: -1.010 local terms energy: -311.347853 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1084.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.932691 (E_RNA) where: Base-Base interactions energy: -639.699 where: short stacking energy: -263.859 Base-Backbone interact. energy: -1.295 local terms energy: -308.938484 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -874.677037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.677037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.677037 (E_RNA) where: Base-Base interactions energy: -471.835 where: short stacking energy: -217.109 Base-Backbone interact. energy: 1.714 local terms energy: -269.555632 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -864.037308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.037308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.237308 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -198.267 Base-Backbone interact. energy: -0.459 local terms energy: -257.813106 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -902.994987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.994987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.994987 (E_RNA) where: Base-Base interactions energy: -521.796 where: short stacking energy: -218.699 Base-Backbone interact. energy: -0.872 local terms energy: -245.326336 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1454.168310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.168310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.168310 (E_RNA) where: Base-Base interactions energy: -932.818 where: short stacking energy: -378.630 Base-Backbone interact. energy: -0.612 local terms energy: -385.739138 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -92.150 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -101.780 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1367.920964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.920964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.920964 (E_RNA) where: Base-Base interactions energy: -833.837 where: short stacking energy: -371.793 Base-Backbone interact. energy: -1.967 local terms energy: -397.116537 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -75.226 flat angles C4'-P-C4' energy: -84.798 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -114.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1242.588926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.588926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.188926 (E_RNA) where: Base-Base interactions energy: -739.867 where: short stacking energy: -308.346 Base-Backbone interact. energy: -0.888 local terms energy: -370.433914 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -77.691 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1277.758621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.758621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.958621 (E_RNA) where: Base-Base interactions energy: -778.147 where: short stacking energy: -337.315 Base-Backbone interact. energy: -2.157 local terms energy: -360.654205 where: bonds (distance) C4'-P energy: -69.323 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -104.288 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1130.479669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.479669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.679669 (E_RNA) where: Base-Base interactions energy: -701.010 where: short stacking energy: -293.521 Base-Backbone interact. energy: -0.959 local terms energy: -291.710195 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1104.701382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.701382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.501382 (E_RNA) where: Base-Base interactions energy: -658.757 where: short stacking energy: -271.920 Base-Backbone interact. energy: -0.282 local terms energy: -312.462673 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -910.552090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.552090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.752090 (E_RNA) where: Base-Base interactions energy: -492.575 where: short stacking energy: -242.942 Base-Backbone interact. energy: 1.350 local terms energy: -282.526782 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -991.070742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.070742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.270742 (E_RNA) where: Base-Base interactions energy: -564.704 where: short stacking energy: -243.370 Base-Backbone interact. energy: 1.467 local terms energy: -291.034125 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -852.628987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.628987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.228987 (E_RNA) where: Base-Base interactions energy: -460.324 where: short stacking energy: -194.779 Base-Backbone interact. energy: 6.748 local terms energy: -267.652925 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -848.308592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.308592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.708592 (E_RNA) where: Base-Base interactions energy: -450.028 where: short stacking energy: -186.321 Base-Backbone interact. energy: 5.067 local terms energy: -273.747353 where: bonds (distance) C4'-P energy: -67.332 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1457.534578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.534578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.534578 (E_RNA) where: Base-Base interactions energy: -930.239 where: short stacking energy: -371.787 Base-Backbone interact. energy: -1.103 local terms energy: -391.192954 where: bonds (distance) C4'-P energy: -68.531 bonds (distance) P-C4' energy: -76.143 flat angles C4'-P-C4' energy: -85.488 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -104.715 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1357.037994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.037994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.037994 (E_RNA) where: Base-Base interactions energy: -828.704 where: short stacking energy: -363.045 Base-Backbone interact. energy: -1.702 local terms energy: -391.632195 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -78.097 flat angles P-C4'-P energy: -61.569 tors. eta vs tors. theta energy: -115.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1283.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.376441 (E_RNA) where: Base-Base interactions energy: -776.434 where: short stacking energy: -345.857 Base-Backbone interact. energy: 4.627 local terms energy: -376.569941 where: bonds (distance) C4'-P energy: -70.188 bonds (distance) P-C4' energy: -78.149 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1174.337492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.337492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.137492 (E_RNA) where: Base-Base interactions energy: -705.758 where: short stacking energy: -328.574 Base-Backbone interact. energy: -1.587 local terms energy: -333.793282 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -77.106 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -95.088 Dist. restrs. and SS energy: -133.200 (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: 255 Temperature: 1.100000 Total energy: -1205.930196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.930196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.730196 (E_RNA) where: Base-Base interactions energy: -740.694 where: short stacking energy: -308.405 Base-Backbone interact. energy: -0.497 local terms energy: -331.539672 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -93.088 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1105.101436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.101436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.101436 (E_RNA) where: Base-Base interactions energy: -659.639 where: short stacking energy: -271.177 Base-Backbone interact. energy: 2.133 local terms energy: -312.596268 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -905.332708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.332708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.532708 (E_RNA) where: Base-Base interactions energy: -496.796 where: short stacking energy: -238.028 Base-Backbone interact. energy: 4.047 local terms energy: -275.783494 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1008.080939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.080939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.680939 (E_RNA) where: Base-Base interactions energy: -588.592 where: short stacking energy: -246.253 Base-Backbone interact. energy: -1.144 local terms energy: -286.945749 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -879.001556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.001556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.801556 (E_RNA) where: Base-Base interactions energy: -475.116 where: short stacking energy: -198.009 Base-Backbone interact. energy: 0.750 local terms energy: -271.435824 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -837.847504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.847504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.647504 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -190.168 Base-Backbone interact. energy: 4.006 local terms energy: -263.590704 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1403.509186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.509186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.709186 (E_RNA) where: Base-Base interactions energy: -870.720 where: short stacking energy: -394.219 Base-Backbone interact. energy: -0.708 local terms energy: -395.281344 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -117.427 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1426.836502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.836502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.836502 (E_RNA) where: Base-Base interactions energy: -901.519 where: short stacking energy: -363.059 Base-Backbone interact. energy: -1.011 local terms energy: -389.305949 where: bonds (distance) C4'-P energy: -77.218 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -80.785 flat angles P-C4'-P energy: -61.807 tors. eta vs tors. theta energy: -101.040 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1309.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.843888 (E_RNA) where: Base-Base interactions energy: -799.944 where: short stacking energy: -335.773 Base-Backbone interact. energy: -2.606 local terms energy: -373.293732 where: bonds (distance) C4'-P energy: -70.978 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -84.747 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1153.249372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.249372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.449372 (E_RNA) where: Base-Base interactions energy: -672.497 where: short stacking energy: -306.604 Base-Backbone interact. energy: -2.193 local terms energy: -341.759260 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -89.001 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1200.856175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.856175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.656175 (E_RNA) where: Base-Base interactions energy: -715.389 where: short stacking energy: -307.827 Base-Backbone interact. energy: -1.458 local terms energy: -350.809300 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -66.099 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -92.207 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1157.686423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.686423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.886423 (E_RNA) where: Base-Base interactions energy: -703.974 where: short stacking energy: -309.606 Base-Backbone interact. energy: 0.842 local terms energy: -317.754308 where: bonds (distance) C4'-P energy: -63.584 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -83.658 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1060.534299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.534299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.334299 (E_RNA) where: Base-Base interactions energy: -645.396 where: short stacking energy: -274.704 Base-Backbone interact. energy: -1.674 local terms energy: -280.264192 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -877.645128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.645128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.645128 (E_RNA) where: Base-Base interactions energy: -467.851 where: short stacking energy: -201.425 Base-Backbone interact. energy: -1.105 local terms energy: -273.688649 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -913.744140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.744140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.544140 (E_RNA) where: Base-Base interactions energy: -505.419 where: short stacking energy: -220.157 Base-Backbone interact. energy: -0.068 local terms energy: -275.057011 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -74.719 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -838.375833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.375833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.575833 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.270 local terms energy: -247.928280 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -73.562 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1384.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.759990 (E_RNA) where: Base-Base interactions energy: -844.020 where: short stacking energy: -384.985 Base-Backbone interact. energy: -2.031 local terms energy: -401.709432 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -81.186 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -63.817 tors. eta vs tors. theta energy: -115.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1417.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.987903 (E_RNA) where: Base-Base interactions energy: -902.387 where: short stacking energy: -360.703 Base-Backbone interact. energy: -0.030 local terms energy: -378.570766 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1296.229689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.229689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.029689 (E_RNA) where: Base-Base interactions energy: -789.875 where: short stacking energy: -332.536 Base-Backbone interact. energy: 2.287 local terms energy: -375.441989 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -77.050 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -61.323 tors. eta vs tors. theta energy: -93.244 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1258.669745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.669745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.269745 (E_RNA) where: Base-Base interactions energy: -743.741 where: short stacking energy: -343.306 Base-Backbone interact. energy: -1.115 local terms energy: -382.414377 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -76.652 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -99.942 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1155.049777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.049777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.249777 (E_RNA) where: Base-Base interactions energy: -663.936 where: short stacking energy: -290.716 Base-Backbone interact. energy: 0.624 local terms energy: -354.938159 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -84.644 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1153.673554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.673554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.873554 (E_RNA) where: Base-Base interactions energy: -705.701 where: short stacking energy: -312.382 Base-Backbone interact. energy: 4.153 local terms energy: -315.325270 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1053.473878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.473878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.473878 (E_RNA) where: Base-Base interactions energy: -596.086 where: short stacking energy: -240.251 Base-Backbone interact. energy: -1.193 local terms energy: -321.194585 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -921.051419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.051419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.251419 (E_RNA) where: Base-Base interactions energy: -511.224 where: short stacking energy: -223.773 Base-Backbone interact. energy: 0.105 local terms energy: -273.132759 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -870.680647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.680647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.280647 (E_RNA) where: Base-Base interactions energy: -485.574 where: short stacking energy: -236.376 Base-Backbone interact. energy: -1.110 local terms energy: -252.595789 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -65.194 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -851.338749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.338749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.338749 (E_RNA) where: Base-Base interactions energy: -455.888 where: short stacking energy: -198.823 Base-Backbone interact. energy: -0.883 local terms energy: -259.568490 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1456.344747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.344747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.144747 (E_RNA) where: Base-Base interactions energy: -923.149 where: short stacking energy: -375.955 Base-Backbone interact. energy: -0.211 local terms energy: -399.784820 where: bonds (distance) C4'-P energy: -81.385 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -90.467 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -106.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1331.509033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.509033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.309033 (E_RNA) where: Base-Base interactions energy: -797.581 where: short stacking energy: -359.473 Base-Backbone interact. energy: -0.987 local terms energy: -399.741734 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -77.117 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -112.416 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1300.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.642526 (E_RNA) where: Base-Base interactions energy: -801.521 where: short stacking energy: -332.241 Base-Backbone interact. energy: -3.119 local terms energy: -359.002181 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1227.816826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.816826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.616826 (E_RNA) where: Base-Base interactions energy: -747.548 where: short stacking energy: -331.036 Base-Backbone interact. energy: -1.051 local terms energy: -346.017409 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: -133.200 (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: 258 Temperature: 1.100000 Total energy: -1132.295343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.295343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.295343 (E_RNA) where: Base-Base interactions energy: -657.663 where: short stacking energy: -289.760 Base-Backbone interact. energy: 0.030 local terms energy: -339.661858 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1072.199873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.199873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.199873 (E_RNA) where: Base-Base interactions energy: -626.113 where: short stacking energy: -267.457 Base-Backbone interact. energy: -1.890 local terms energy: -309.197347 where: bonds (distance) C4'-P energy: -66.331 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1051.436429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.436429 (E_RNA) where: Base-Base interactions energy: -624.009 where: short stacking energy: -262.202 Base-Backbone interact. energy: 1.037 local terms energy: -293.464066 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -66.953 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -875.471886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.471886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.871886 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -213.139 Base-Backbone interact. energy: 0.759 local terms energy: -261.305650 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -853.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.962757 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -195.955 Base-Backbone interact. energy: 2.360 local terms energy: -267.786059 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -842.005975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.005975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.805975 (E_RNA) where: Base-Base interactions energy: -457.234 where: short stacking energy: -195.423 Base-Backbone interact. energy: 1.639 local terms energy: -253.210946 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -63.704 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1446.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.699571 (E_RNA) where: Base-Base interactions energy: -917.384 where: short stacking energy: -364.839 Base-Backbone interact. energy: -1.333 local terms energy: -392.982576 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -84.608 flat angles P-C4'-P energy: -60.655 tors. eta vs tors. theta energy: -106.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1314.823709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.823709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.023709 (E_RNA) where: Base-Base interactions energy: -809.574 where: short stacking energy: -360.739 Base-Backbone interact. energy: -1.302 local terms energy: -367.148353 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -100.365 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1297.388341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.388341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.388341 (E_RNA) where: Base-Base interactions energy: -800.585 where: short stacking energy: -333.689 Base-Backbone interact. energy: -1.375 local terms energy: -360.427683 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -90.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1228.015983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.015983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.015983 (E_RNA) where: Base-Base interactions energy: -726.690 where: short stacking energy: -323.234 Base-Backbone interact. energy: -0.762 local terms energy: -365.564807 where: bonds (distance) C4'-P energy: -65.068 bonds (distance) P-C4' energy: -75.408 flat angles C4'-P-C4' energy: -82.838 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -94.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1127.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.135623 (E_RNA) where: Base-Base interactions energy: -651.344 where: short stacking energy: -296.511 Base-Backbone interact. energy: -1.054 local terms energy: -338.737797 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1080.590862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.590862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.590862 (E_RNA) where: Base-Base interactions energy: -644.109 where: short stacking energy: -262.801 Base-Backbone interact. energy: 0.018 local terms energy: -301.499229 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1040.970917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.970917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.170917 (E_RNA) where: Base-Base interactions energy: -586.084 where: short stacking energy: -273.604 Base-Backbone interact. energy: -2.169 local terms energy: -315.918114 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -874.582715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.582715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.582715 (E_RNA) where: Base-Base interactions energy: -457.276 where: short stacking energy: -211.067 Base-Backbone interact. energy: -0.361 local terms energy: -281.946124 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -904.184203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.184203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.984203 (E_RNA) where: Base-Base interactions energy: -500.910 where: short stacking energy: -220.012 Base-Backbone interact. energy: -2.142 local terms energy: -267.931670 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -860.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.358374 (E_RNA) where: Base-Base interactions energy: -457.205 where: short stacking energy: -213.504 Base-Backbone interact. energy: -0.068 local terms energy: -268.085443 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1464.319051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.319051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.519051 (E_RNA) where: Base-Base interactions energy: -938.720 where: short stacking energy: -382.956 Base-Backbone interact. energy: -4.281 local terms energy: -384.517673 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -108.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1333.867957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.867957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.867957 (E_RNA) where: Base-Base interactions energy: -814.074 where: short stacking energy: -363.634 Base-Backbone interact. energy: -0.493 local terms energy: -384.300562 where: bonds (distance) C4'-P energy: -77.588 bonds (distance) P-C4' energy: -74.348 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -105.702 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1291.772447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.772447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.972447 (E_RNA) where: Base-Base interactions energy: -796.362 where: short stacking energy: -325.682 Base-Backbone interact. energy: -3.140 local terms energy: -355.470018 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1248.196166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.196166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.196166 (E_RNA) where: Base-Base interactions energy: -766.075 where: short stacking energy: -334.203 Base-Backbone interact. energy: -0.399 local terms energy: -346.722771 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -83.193 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -96.531 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1137.319193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.319193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.919193 (E_RNA) where: Base-Base interactions energy: -666.513 where: short stacking energy: -304.474 Base-Backbone interact. energy: -0.092 local terms energy: -339.314582 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1124.545658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.545658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.345658 (E_RNA) where: Base-Base interactions energy: -663.421 where: short stacking energy: -294.122 Base-Backbone interact. energy: -0.497 local terms energy: -327.427971 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1014.957010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.957010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.557010 (E_RNA) where: Base-Base interactions energy: -573.129 where: short stacking energy: -252.276 Base-Backbone interact. energy: -1.656 local terms energy: -308.771934 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -884.390131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.390131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.390131 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -224.142 Base-Backbone interact. energy: -2.356 local terms energy: -254.733823 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -946.913036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.913036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.513036 (E_RNA) where: Base-Base interactions energy: -537.605 where: short stacking energy: -236.321 Base-Backbone interact. energy: -2.008 local terms energy: -275.899467 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -840.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.979945 (E_RNA) where: Base-Base interactions energy: -468.530 where: short stacking energy: -209.881 Base-Backbone interact. energy: -1.578 local terms energy: -238.871851 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1437.253443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.253443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.453443 (E_RNA) where: Base-Base interactions energy: -913.166 where: short stacking energy: -374.722 Base-Backbone interact. energy: -2.615 local terms energy: -384.672158 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -70.494 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -62.683 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1328.451246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.451246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.651246 (E_RNA) where: Base-Base interactions energy: -824.726 where: short stacking energy: -348.521 Base-Backbone interact. energy: -1.026 local terms energy: -365.899490 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -63.891 flat angles C4'-P-C4' energy: -81.137 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1280.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.399759 (E_RNA) where: Base-Base interactions energy: -799.735 where: short stacking energy: -333.130 Base-Backbone interact. energy: -2.191 local terms energy: -345.473259 where: bonds (distance) C4'-P energy: -74.839 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -77.129 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -85.315 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1241.401386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.401386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.201386 (E_RNA) where: Base-Base interactions energy: -748.759 where: short stacking energy: -336.981 Base-Backbone interact. energy: -0.400 local terms energy: -359.041798 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -75.951 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -95.387 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1114.280904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.280904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.080904 (E_RNA) where: Base-Base interactions energy: -651.704 where: short stacking energy: -294.612 Base-Backbone interact. energy: 3.625 local terms energy: -333.002076 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -68.084 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -60.590 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1121.398350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.398350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.398350 (E_RNA) where: Base-Base interactions energy: -660.778 where: short stacking energy: -292.907 Base-Backbone interact. energy: -0.702 local terms energy: -324.919094 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -73.113 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1003.144924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.144924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.944924 (E_RNA) where: Base-Base interactions energy: -565.538 where: short stacking energy: -261.630 Base-Backbone interact. energy: -1.245 local terms energy: -303.161582 where: bonds (distance) C4'-P energy: -66.820 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -64.096 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -986.459683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.459683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.459683 (E_RNA) where: Base-Base interactions energy: -553.828 where: short stacking energy: -252.285 Base-Backbone interact. energy: -0.799 local terms energy: -296.832759 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -71.746 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -826.913884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.913884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.313884 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -177.404 Base-Backbone interact. energy: -0.579 local terms energy: -248.554544 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -841.044089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.044089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.044089 (E_RNA) where: Base-Base interactions energy: -470.138 where: short stacking energy: -206.937 Base-Backbone interact. energy: -0.820 local terms energy: -235.086789 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1422.637309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.637309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.837309 (E_RNA) where: Base-Base interactions energy: -904.693 where: short stacking energy: -367.010 Base-Backbone interact. energy: -3.347 local terms energy: -377.797235 where: bonds (distance) C4'-P energy: -77.427 bonds (distance) P-C4' energy: -66.195 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -103.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1321.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.076191 (E_RNA) where: Base-Base interactions energy: -795.063 where: short stacking energy: -338.574 Base-Backbone interact. energy: -2.596 local terms energy: -387.416809 where: bonds (distance) C4'-P energy: -74.572 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -83.987 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -93.782 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1324.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.616030 (E_RNA) where: Base-Base interactions energy: -833.279 where: short stacking energy: -346.404 Base-Backbone interact. energy: -3.093 local terms energy: -355.244661 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1246.670506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.670506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.870506 (E_RNA) where: Base-Base interactions energy: -759.957 where: short stacking energy: -328.200 Base-Backbone interact. energy: -1.772 local terms energy: -348.141274 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -76.252 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -95.932 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1116.662588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.662588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.662588 (E_RNA) where: Base-Base interactions energy: -681.526 where: short stacking energy: -282.166 Base-Backbone interact. energy: -1.107 local terms energy: -299.030324 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1097.468711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.468711 (E_RNA) where: Base-Base interactions energy: -658.697 where: short stacking energy: -279.441 Base-Backbone interact. energy: 2.994 local terms energy: -306.765623 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -992.541844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.541844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.341844 (E_RNA) where: Base-Base interactions energy: -566.967 where: short stacking energy: -253.273 Base-Backbone interact. energy: -0.170 local terms energy: -292.205777 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -933.497370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.497370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.297370 (E_RNA) where: Base-Base interactions energy: -549.916 where: short stacking energy: -231.469 Base-Backbone interact. energy: 0.166 local terms energy: -250.547102 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -874.544454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.544454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.544454 (E_RNA) where: Base-Base interactions energy: -449.751 where: short stacking energy: -196.640 Base-Backbone interact. energy: -1.636 local terms energy: -288.158049 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -75.624 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -835.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.157577 (E_RNA) where: Base-Base interactions energy: -461.389 where: short stacking energy: -189.209 Base-Backbone interact. energy: -1.242 local terms energy: -239.527164 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1421.244779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.244779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.444779 (E_RNA) where: Base-Base interactions energy: -901.929 where: short stacking energy: -363.342 Base-Backbone interact. energy: 1.607 local terms energy: -384.123474 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -102.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1329.447986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.447986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.647986 (E_RNA) where: Base-Base interactions energy: -819.177 where: short stacking energy: -341.855 Base-Backbone interact. energy: 0.399 local terms energy: -373.869623 where: bonds (distance) C4'-P energy: -76.152 bonds (distance) P-C4' energy: -79.484 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1322.452110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.452110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.252110 (E_RNA) where: Base-Base interactions energy: -836.934 where: short stacking energy: -343.366 Base-Backbone interact. energy: -0.136 local terms energy: -352.182034 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -80.350 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -94.289 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1229.018154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.018154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.218154 (E_RNA) where: Base-Base interactions energy: -741.275 where: short stacking energy: -327.937 Base-Backbone interact. energy: -1.002 local terms energy: -349.941450 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -95.310 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1146.366128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.366128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.166128 (E_RNA) where: Base-Base interactions energy: -676.587 where: short stacking energy: -305.535 Base-Backbone interact. energy: -1.242 local terms energy: -335.337379 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1089.718769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.718769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.718769 (E_RNA) where: Base-Base interactions energy: -646.921 where: short stacking energy: -261.980 Base-Backbone interact. energy: 0.450 local terms energy: -308.248189 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1005.664178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.664178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.664178 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -246.125 Base-Backbone interact. energy: -0.824 local terms energy: -295.243938 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -955.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.128434 (E_RNA) where: Base-Base interactions energy: -540.283 where: short stacking energy: -220.120 Base-Backbone interact. energy: -2.712 local terms energy: -276.133818 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -867.275476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.275476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.675476 (E_RNA) where: Base-Base interactions energy: -466.241 where: short stacking energy: -230.080 Base-Backbone interact. energy: -1.232 local terms energy: -270.202631 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -831.155452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.155452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.955452 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -187.959 Base-Backbone interact. energy: -0.991 local terms energy: -250.836768 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -69.817 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1439.258733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.258733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.458733 (E_RNA) where: Base-Base interactions energy: -911.265 where: short stacking energy: -380.066 Base-Backbone interact. energy: -2.411 local terms energy: -388.782657 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -78.544 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -103.521 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1368.960870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.160870 (E_RNA) where: Base-Base interactions energy: -869.921 where: short stacking energy: -369.374 Base-Backbone interact. energy: -1.385 local terms energy: -360.855379 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -80.595 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -100.606 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1351.864940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.864940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.064940 (E_RNA) where: Base-Base interactions energy: -846.724 where: short stacking energy: -337.475 Base-Backbone interact. energy: -3.127 local terms energy: -365.213900 where: bonds (distance) C4'-P energy: -70.505 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -83.741 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -92.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1243.475031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.475031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.475031 (E_RNA) where: Base-Base interactions energy: -768.119 where: short stacking energy: -334.468 Base-Backbone interact. energy: -0.531 local terms energy: -339.825774 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -72.954 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -92.190 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1162.589579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.589579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.589579 (E_RNA) where: Base-Base interactions energy: -679.324 where: short stacking energy: -322.773 Base-Backbone interact. energy: -1.013 local terms energy: -347.252169 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1073.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.725847 (E_RNA) where: Base-Base interactions energy: -633.086 where: short stacking energy: -274.884 Base-Backbone interact. energy: 1.018 local terms energy: -304.658103 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -74.224 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1028.657263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.657263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.657263 (E_RNA) where: Base-Base interactions energy: -593.528 where: short stacking energy: -259.230 Base-Backbone interact. energy: -0.877 local terms energy: -299.252401 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -989.312884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.312884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.112884 (E_RNA) where: Base-Base interactions energy: -576.491 where: short stacking energy: -257.521 Base-Backbone interact. energy: 6.593 local terms energy: -286.215116 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -860.396704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.396704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.196704 (E_RNA) where: Base-Base interactions energy: -459.819 where: short stacking energy: -196.697 Base-Backbone interact. energy: 1.117 local terms energy: -268.494954 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -80.517 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -842.501466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.501466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.301466 (E_RNA) where: Base-Base interactions energy: -477.035 where: short stacking energy: -208.048 Base-Backbone interact. energy: -0.612 local terms energy: -231.654304 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1436.366434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.366434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.566434 (E_RNA) where: Base-Base interactions energy: -916.423 where: short stacking energy: -372.220 Base-Backbone interact. energy: -1.888 local terms energy: -381.255870 where: bonds (distance) C4'-P energy: -68.380 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -84.089 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -107.942 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1351.137837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.137837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.337837 (E_RNA) where: Base-Base interactions energy: -850.185 where: short stacking energy: -367.852 Base-Backbone interact. energy: -1.217 local terms energy: -362.935510 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -93.324 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1322.180328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.180328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.180328 (E_RNA) where: Base-Base interactions energy: -842.607 where: short stacking energy: -335.061 Base-Backbone interact. energy: 1.323 local terms energy: -345.896276 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -94.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1247.499648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.499648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.499648 (E_RNA) where: Base-Base interactions energy: -743.376 where: short stacking energy: -345.438 Base-Backbone interact. energy: -0.913 local terms energy: -368.210888 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -76.971 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -101.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1141.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.276506 (E_RNA) where: Base-Base interactions energy: -683.940 where: short stacking energy: -314.560 Base-Backbone interact. energy: -0.811 local terms energy: -325.524799 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -90.542 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1084.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.012368 (E_RNA) where: Base-Base interactions energy: -625.422 where: short stacking energy: -279.864 Base-Backbone interact. energy: 0.537 local terms energy: -323.126803 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1007.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.612371 (E_RNA) where: Base-Base interactions energy: -608.634 where: short stacking energy: -256.172 Base-Backbone interact. energy: -1.267 local terms energy: -262.711637 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -953.679378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.679378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.679378 (E_RNA) where: Base-Base interactions energy: -531.892 where: short stacking energy: -231.843 Base-Backbone interact. energy: -0.599 local terms energy: -286.188384 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -874.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.178763 (E_RNA) where: Base-Base interactions energy: -464.101 where: short stacking energy: -209.889 Base-Backbone interact. energy: -0.690 local terms energy: -274.387727 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -135.000 (S_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: 265 Temperature: 1.350000 Total energy: -834.680951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.680951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.680951 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -195.876 Base-Backbone interact. energy: -0.485 local terms energy: -257.553926 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1429.935496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.935496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.935496 (E_RNA) where: Base-Base interactions energy: -912.257 where: short stacking energy: -377.297 Base-Backbone interact. energy: -1.082 local terms energy: -381.596850 where: bonds (distance) C4'-P energy: -74.434 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -61.088 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1355.612194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.612194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.812194 (E_RNA) where: Base-Base interactions energy: -821.228 where: short stacking energy: -349.399 Base-Backbone interact. energy: -1.022 local terms energy: -396.561721 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -82.924 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1319.399523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.399523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.599523 (E_RNA) where: Base-Base interactions energy: -810.878 where: short stacking energy: -348.885 Base-Backbone interact. energy: -1.656 local terms energy: -370.065625 where: bonds (distance) C4'-P energy: -70.939 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1237.134803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.134803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.934803 (E_RNA) where: Base-Base interactions energy: -754.467 where: short stacking energy: -332.762 Base-Backbone interact. energy: 0.881 local terms energy: -350.348653 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -81.726 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -92.707 Dist. restrs. and SS energy: -133.200 (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: 266 Temperature: 1.100000 Total energy: -1186.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.655717 (E_RNA) where: Base-Base interactions energy: -708.604 where: short stacking energy: -285.800 Base-Backbone interact. energy: -0.767 local terms energy: -340.284176 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1060.405247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.405247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.205247 (E_RNA) where: Base-Base interactions energy: -603.336 where: short stacking energy: -285.602 Base-Backbone interact. energy: -1.404 local terms energy: -322.464797 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1001.143801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.143801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.743801 (E_RNA) where: Base-Base interactions energy: -591.111 where: short stacking energy: -225.912 Base-Backbone interact. energy: -0.402 local terms energy: -278.230343 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -950.137469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.137469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.137469 (E_RNA) where: Base-Base interactions energy: -510.560 where: short stacking energy: -220.333 Base-Backbone interact. energy: -1.301 local terms energy: -303.276499 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -862.220310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.220310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.020310 (E_RNA) where: Base-Base interactions energy: -466.426 where: short stacking energy: -220.998 Base-Backbone interact. energy: 2.758 local terms energy: -265.351534 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -853.327944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.327944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.127944 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -197.025 Base-Backbone interact. energy: 0.693 local terms energy: -269.886427 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1436.203390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.203390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.403390 (E_RNA) where: Base-Base interactions energy: -912.678 where: short stacking energy: -368.428 Base-Backbone interact. energy: -0.603 local terms energy: -386.123300 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -85.607 flat angles P-C4'-P energy: -50.991 tors. eta vs tors. theta energy: -109.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1342.898575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.898575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.098575 (E_RNA) where: Base-Base interactions energy: -822.468 where: short stacking energy: -354.085 Base-Backbone interact. energy: -2.352 local terms energy: -381.279136 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -106.053 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1290.118105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.118105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.318105 (E_RNA) where: Base-Base interactions energy: -815.787 where: short stacking energy: -340.271 Base-Backbone interact. energy: -2.361 local terms energy: -335.170225 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -68.788 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1237.643511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.643511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.843511 (E_RNA) where: Base-Base interactions energy: -741.388 where: short stacking energy: -337.352 Base-Backbone interact. energy: -0.770 local terms energy: -358.685870 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -103.458 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1161.572857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.572857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.572857 (E_RNA) where: Base-Base interactions energy: -681.427 where: short stacking energy: -307.866 Base-Backbone interact. energy: -2.603 local terms energy: -342.542933 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -73.814 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1026.301689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.301689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.301689 (E_RNA) where: Base-Base interactions energy: -602.658 where: short stacking energy: -259.207 Base-Backbone interact. energy: 0.960 local terms energy: -289.604033 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -994.131170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.131170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.931170 (E_RNA) where: Base-Base interactions energy: -576.000 where: short stacking energy: -254.869 Base-Backbone interact. energy: -1.812 local terms energy: -283.118793 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -945.926431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.926431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.726431 (E_RNA) where: Base-Base interactions energy: -553.075 where: short stacking energy: -247.599 Base-Backbone interact. energy: 0.098 local terms energy: -268.749310 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -847.426313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.426313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.026313 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -200.543 Base-Backbone interact. energy: 0.101 local terms energy: -277.083910 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -862.233354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.233354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.233354 (E_RNA) where: Base-Base interactions energy: -466.013 where: short stacking energy: -187.320 Base-Backbone interact. energy: -2.015 local terms energy: -259.205228 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1426.981786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.981786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.981786 (E_RNA) where: Base-Base interactions energy: -924.998 where: short stacking energy: -375.038 Base-Backbone interact. energy: -2.654 local terms energy: -364.330103 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -98.832 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1379.780280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.780280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.780280 (E_RNA) where: Base-Base interactions energy: -858.069 where: short stacking energy: -385.493 Base-Backbone interact. energy: -0.704 local terms energy: -386.007082 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -77.961 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -111.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1306.513709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.513709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.313709 (E_RNA) where: Base-Base interactions energy: -812.494 where: short stacking energy: -344.780 Base-Backbone interact. energy: 1.030 local terms energy: -361.850268 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -72.081 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -95.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1223.887481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.887481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.487481 (E_RNA) where: Base-Base interactions energy: -754.087 where: short stacking energy: -337.212 Base-Backbone interact. energy: 0.672 local terms energy: -339.072498 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -92.335 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1183.538462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.538462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.338462 (E_RNA) where: Base-Base interactions energy: -710.116 where: short stacking energy: -302.123 Base-Backbone interact. energy: -1.389 local terms energy: -338.834022 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -93.627 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1057.519482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.519482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.719482 (E_RNA) where: Base-Base interactions energy: -603.162 where: short stacking energy: -262.096 Base-Backbone interact. energy: -1.744 local terms energy: -315.813341 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -69.251 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -981.262321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.262321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.062321 (E_RNA) where: Base-Base interactions energy: -570.087 where: short stacking energy: -257.864 Base-Backbone interact. energy: 0.971 local terms energy: -278.946351 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -913.682897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.682897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.682897 (E_RNA) where: Base-Base interactions energy: -517.549 where: short stacking energy: -212.733 Base-Backbone interact. energy: -2.240 local terms energy: -258.893996 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -852.590359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.590359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.590359 (E_RNA) where: Base-Base interactions energy: -471.349 where: short stacking energy: -217.665 Base-Backbone interact. energy: 0.693 local terms energy: -246.934408 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: -135.000 (S_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: 268 Temperature: 1.350000 Total energy: -854.863638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.863638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.663638 (E_RNA) where: Base-Base interactions energy: -469.872 where: short stacking energy: -206.707 Base-Backbone interact. energy: -0.172 local terms energy: -251.619774 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1415.749878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.749878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.949878 (E_RNA) where: Base-Base interactions energy: -906.465 where: short stacking energy: -360.373 Base-Backbone interact. energy: -1.334 local terms energy: -371.150638 where: bonds (distance) C4'-P energy: -75.610 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -97.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1361.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.502787 (E_RNA) where: Base-Base interactions energy: -829.053 where: short stacking energy: -357.845 Base-Backbone interact. energy: 0.262 local terms energy: -397.711146 where: bonds (distance) C4'-P energy: -73.325 bonds (distance) P-C4' energy: -79.612 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -57.193 tors. eta vs tors. theta energy: -109.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1302.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.707954 (E_RNA) where: Base-Base interactions energy: -822.934 where: short stacking energy: -362.326 Base-Backbone interact. energy: -1.274 local terms energy: -343.500261 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -96.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1204.629336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.629336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.629336 (E_RNA) where: Base-Base interactions energy: -733.799 where: short stacking energy: -324.012 Base-Backbone interact. energy: -2.414 local terms energy: -333.416647 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -86.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1190.263330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.263330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.463330 (E_RNA) where: Base-Base interactions energy: -724.465 where: short stacking energy: -315.788 Base-Backbone interact. energy: 0.434 local terms energy: -329.433119 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1048.047731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.047731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.647731 (E_RNA) where: Base-Base interactions energy: -595.627 where: short stacking energy: -255.870 Base-Backbone interact. energy: 1.782 local terms energy: -322.802819 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1009.776095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.776095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.176095 (E_RNA) where: Base-Base interactions energy: -579.027 where: short stacking energy: -255.159 Base-Backbone interact. energy: 2.051 local terms energy: -303.199851 where: bonds (distance) C4'-P energy: -65.882 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -946.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.008231 (E_RNA) where: Base-Base interactions energy: -534.902 where: short stacking energy: -239.249 Base-Backbone interact. energy: -0.803 local terms energy: -275.303151 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -67.094 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -866.272450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.272450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.272450 (E_RNA) where: Base-Base interactions energy: -480.854 where: short stacking energy: -220.583 Base-Backbone interact. energy: 2.668 local terms energy: -253.087166 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -69.966 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -135.000 (S_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: 269 Temperature: 1.350000 Total energy: -842.083787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.083787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.083787 (E_RNA) where: Base-Base interactions energy: -466.168 where: short stacking energy: -207.451 Base-Backbone interact. energy: 0.165 local terms energy: -241.080737 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1435.706918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.706918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.506918 (E_RNA) where: Base-Base interactions energy: -912.689 where: short stacking energy: -386.525 Base-Backbone interact. energy: -0.116 local terms energy: -389.702867 where: bonds (distance) C4'-P energy: -73.059 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -107.615 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1374.522621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.522621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.522621 (E_RNA) where: Base-Base interactions energy: -827.372 where: short stacking energy: -377.436 Base-Backbone interact. energy: -1.177 local terms energy: -410.974056 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -76.096 flat angles C4'-P-C4' energy: -89.153 flat angles P-C4'-P energy: -60.905 tors. eta vs tors. theta energy: -111.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1280.221518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.221518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.221518 (E_RNA) where: Base-Base interactions energy: -787.007 where: short stacking energy: -331.537 Base-Backbone interact. energy: -0.927 local terms energy: -357.287299 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -83.891 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -96.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1218.819908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.819908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.819908 (E_RNA) where: Base-Base interactions energy: -734.622 where: short stacking energy: -325.686 Base-Backbone interact. energy: -1.924 local terms energy: -347.274131 where: bonds (distance) C4'-P energy: -73.872 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1159.964756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.964756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.164756 (E_RNA) where: Base-Base interactions energy: -706.609 where: short stacking energy: -303.560 Base-Backbone interact. energy: -3.319 local terms energy: -313.236996 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -84.024 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1038.684222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.684222 (E_RNA) where: Base-Base interactions energy: -606.191 where: short stacking energy: -257.707 Base-Backbone interact. energy: 0.731 local terms energy: -298.224011 where: bonds (distance) C4'-P energy: -65.775 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1002.278035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.278035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.278035 (E_RNA) where: Base-Base interactions energy: -575.856 where: short stacking energy: -265.266 Base-Backbone interact. energy: -0.673 local terms energy: -290.749503 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -69.041 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -958.667250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.667250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.467250 (E_RNA) where: Base-Base interactions energy: -541.271 where: short stacking energy: -222.733 Base-Backbone interact. energy: -0.397 local terms energy: -283.798826 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -905.953803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.953803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.953803 (E_RNA) where: Base-Base interactions energy: -502.889 where: short stacking energy: -204.002 Base-Backbone interact. energy: -1.934 local terms energy: -266.130762 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: -135.000 (S_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: 270 Temperature: 1.350000 Total energy: -810.539988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.539988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.139988 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -186.474 Base-Backbone interact. energy: 1.311 local terms energy: -261.710673 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1407.625831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.625831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.625831 (E_RNA) where: Base-Base interactions energy: -891.593 where: short stacking energy: -365.175 Base-Backbone interact. energy: 1.780 local terms energy: -382.813202 where: bonds (distance) C4'-P energy: -73.137 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -82.644 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -100.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1369.541145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.541145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.141145 (E_RNA) where: Base-Base interactions energy: -838.964 where: short stacking energy: -367.897 Base-Backbone interact. energy: -0.887 local terms energy: -398.290064 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -85.390 flat angles P-C4'-P energy: -66.515 tors. eta vs tors. theta energy: -101.573 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1280.659392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.659392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.459392 (E_RNA) where: Base-Base interactions energy: -782.454 where: short stacking energy: -337.725 Base-Backbone interact. energy: 1.799 local terms energy: -366.804473 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1231.890005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.890005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.490005 (E_RNA) where: Base-Base interactions energy: -761.354 where: short stacking energy: -334.331 Base-Backbone interact. energy: -1.194 local terms energy: -337.941732 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -91.249 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1195.558524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.558524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.358524 (E_RNA) where: Base-Base interactions energy: -718.982 where: short stacking energy: -325.845 Base-Backbone interact. energy: -0.807 local terms energy: -342.569666 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -99.824 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1045.007781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.007781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.207781 (E_RNA) where: Base-Base interactions energy: -607.298 where: short stacking energy: -261.785 Base-Backbone interact. energy: 0.473 local terms energy: -301.382790 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -999.176779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.176779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.376779 (E_RNA) where: Base-Base interactions energy: -562.416 where: short stacking energy: -254.291 Base-Backbone interact. energy: -0.844 local terms energy: -299.117146 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -970.159250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.159250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.159250 (E_RNA) where: Base-Base interactions energy: -544.173 where: short stacking energy: -227.295 Base-Backbone interact. energy: -0.963 local terms energy: -290.023053 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -873.432669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.432669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.432669 (E_RNA) where: Base-Base interactions energy: -486.254 where: short stacking energy: -212.399 Base-Backbone interact. energy: 0.731 local terms energy: -252.909894 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: -135.000 (S_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: 271 Temperature: 1.350000 Total energy: -828.853418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.853418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.653418 (E_RNA) where: Base-Base interactions energy: -455.590 where: short stacking energy: -214.808 Base-Backbone interact. energy: -0.640 local terms energy: -239.423203 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1404.183086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.183086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.983086 (E_RNA) where: Base-Base interactions energy: -880.426 where: short stacking energy: -369.598 Base-Backbone interact. energy: -3.386 local terms energy: -387.170870 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -80.321 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -98.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1343.795316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.795316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.795316 (E_RNA) where: Base-Base interactions energy: -839.141 where: short stacking energy: -373.369 Base-Backbone interact. energy: -1.416 local terms energy: -368.237862 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -74.883 flat angles C4'-P-C4' energy: -77.554 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -106.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1244.948403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.948403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.948403 (E_RNA) where: Base-Base interactions energy: -760.426 where: short stacking energy: -333.408 Base-Backbone interact. energy: 1.759 local terms energy: -351.281695 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -77.734 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -99.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1264.542927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.542927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.542927 (E_RNA) where: Base-Base interactions energy: -779.372 where: short stacking energy: -324.395 Base-Backbone interact. energy: 1.101 local terms energy: -351.272245 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -78.792 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -92.033 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1141.584841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.584841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.384841 (E_RNA) where: Base-Base interactions energy: -683.191 where: short stacking energy: -292.743 Base-Backbone interact. energy: -0.851 local terms energy: -324.342993 where: bonds (distance) C4'-P energy: -64.418 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1072.450537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.650537 (E_RNA) where: Base-Base interactions energy: -617.495 where: short stacking energy: -278.181 Base-Backbone interact. energy: 2.725 local terms energy: -320.880355 where: bonds (distance) C4'-P energy: -61.243 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -75.334 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1017.162180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.162180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.162180 (E_RNA) where: Base-Base interactions energy: -601.601 where: short stacking energy: -257.147 Base-Backbone interact. energy: 1.127 local terms energy: -281.687899 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -953.845606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.845606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.445606 (E_RNA) where: Base-Base interactions energy: -524.148 where: short stacking energy: -229.875 Base-Backbone interact. energy: 0.954 local terms energy: -299.251110 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -76.452 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -836.991975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.991975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.991975 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -186.053 Base-Backbone interact. energy: -0.912 local terms energy: -272.708907 where: bonds (distance) C4'-P energy: -67.999 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -854.691559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.691559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.891559 (E_RNA) where: Base-Base interactions energy: -458.326 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.352 local terms energy: -268.213064 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1406.641695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.641695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.641695 (E_RNA) where: Base-Base interactions energy: -892.114 where: short stacking energy: -373.922 Base-Backbone interact. energy: 0.955 local terms energy: -380.482768 where: bonds (distance) C4'-P energy: -80.107 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -98.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1350.145885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.145885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.345885 (E_RNA) where: Base-Base interactions energy: -827.968 where: short stacking energy: -362.896 Base-Backbone interact. energy: -1.544 local terms energy: -383.833214 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -82.712 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -59.517 tors. eta vs tors. theta energy: -95.174 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1227.990068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.990068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.990068 (E_RNA) where: Base-Base interactions energy: -737.499 where: short stacking energy: -315.596 Base-Backbone interact. energy: -2.787 local terms energy: -352.704038 where: bonds (distance) C4'-P energy: -75.262 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1269.407763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.407763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.607763 (E_RNA) where: Base-Base interactions energy: -783.698 where: short stacking energy: -341.462 Base-Backbone interact. energy: -0.052 local terms energy: -348.858053 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -98.149 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1205.508589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.508589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.508589 (E_RNA) where: Base-Base interactions energy: -741.571 where: short stacking energy: -317.039 Base-Backbone interact. energy: -0.812 local terms energy: -328.124923 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1047.676572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.676572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.676572 (E_RNA) where: Base-Base interactions energy: -593.201 where: short stacking energy: -246.472 Base-Backbone interact. energy: -0.073 local terms energy: -319.403372 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1034.327544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.327544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.727544 (E_RNA) where: Base-Base interactions energy: -602.070 where: short stacking energy: -251.651 Base-Backbone interact. energy: -1.832 local terms energy: -300.825347 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -72.534 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -973.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.995760 (E_RNA) where: Base-Base interactions energy: -560.728 where: short stacking energy: -255.745 Base-Backbone interact. energy: -1.680 local terms energy: -277.587835 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -821.907934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.907934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.707934 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -201.980 Base-Backbone interact. energy: -2.304 local terms energy: -247.362152 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -843.652007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.652007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.852007 (E_RNA) where: Base-Base interactions energy: -455.921 where: short stacking energy: -194.043 Base-Backbone interact. energy: -1.899 local terms energy: -249.031433 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1431.786768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.786768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.786768 (E_RNA) where: Base-Base interactions energy: -905.402 where: short stacking energy: -365.041 Base-Backbone interact. energy: -1.441 local terms energy: -389.944393 where: bonds (distance) C4'-P energy: -70.452 bonds (distance) P-C4' energy: -75.277 flat angles C4'-P-C4' energy: -86.668 flat angles P-C4'-P energy: -62.079 tors. eta vs tors. theta energy: -95.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1354.230631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.230631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.230631 (E_RNA) where: Base-Base interactions energy: -835.862 where: short stacking energy: -371.158 Base-Backbone interact. energy: -1.101 local terms energy: -382.267594 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -84.779 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -105.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1274.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.248851 (E_RNA) where: Base-Base interactions energy: -772.660 where: short stacking energy: -331.121 Base-Backbone interact. energy: 4.449 local terms energy: -373.037815 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -89.501 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1214.678907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.678907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.678907 (E_RNA) where: Base-Base interactions energy: -751.732 where: short stacking energy: -329.029 Base-Backbone interact. energy: -0.924 local terms energy: -327.022331 where: bonds (distance) C4'-P energy: -69.222 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -74.135 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1198.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.666261 (E_RNA) where: Base-Base interactions energy: -733.281 where: short stacking energy: -313.851 Base-Backbone interact. energy: -1.658 local terms energy: -330.726817 where: bonds (distance) C4'-P energy: -71.300 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -77.392 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1054.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.410372 (E_RNA) where: Base-Base interactions energy: -617.614 where: short stacking energy: -277.578 Base-Backbone interact. energy: -0.661 local terms energy: -299.135624 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1071.161866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.961866 (E_RNA) where: Base-Base interactions energy: -645.844 where: short stacking energy: -261.366 Base-Backbone interact. energy: -1.224 local terms energy: -290.894324 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -950.267783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.267783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.267783 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -235.406 Base-Backbone interact. energy: 1.560 local terms energy: -278.974372 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -882.734211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.534211 (E_RNA) where: Base-Base interactions energy: -510.558 where: short stacking energy: -204.327 Base-Backbone interact. energy: 6.079 local terms energy: -245.055815 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -823.331543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.331543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.331543 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -186.977 Base-Backbone interact. energy: -1.012 local terms energy: -246.207610 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1428.419098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.419098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.619098 (E_RNA) where: Base-Base interactions energy: -912.101 where: short stacking energy: -370.430 Base-Backbone interact. energy: -0.628 local terms energy: -378.890157 where: bonds (distance) C4'-P energy: -70.835 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -79.785 flat angles P-C4'-P energy: -56.423 tors. eta vs tors. theta energy: -97.696 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1339.055863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.055863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.855863 (E_RNA) where: Base-Base interactions energy: -814.157 where: short stacking energy: -346.438 Base-Backbone interact. energy: -0.889 local terms energy: -390.810455 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -82.552 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -103.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1295.019652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.019652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.619652 (E_RNA) where: Base-Base interactions energy: -793.218 where: short stacking energy: -335.208 Base-Backbone interact. energy: -1.777 local terms energy: -368.624274 where: bonds (distance) C4'-P energy: -77.266 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1232.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.162818 (E_RNA) where: Base-Base interactions energy: -745.346 where: short stacking energy: -316.169 Base-Backbone interact. energy: 1.463 local terms energy: -352.280023 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -78.218 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -89.150 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1181.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.517605 (E_RNA) where: Base-Base interactions energy: -699.423 where: short stacking energy: -321.970 Base-Backbone interact. energy: -1.523 local terms energy: -354.572033 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -87.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1073.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.748107 (E_RNA) where: Base-Base interactions energy: -623.464 where: short stacking energy: -274.897 Base-Backbone interact. energy: -2.046 local terms energy: -316.238157 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1071.575572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.575572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.375572 (E_RNA) where: Base-Base interactions energy: -632.262 where: short stacking energy: -268.300 Base-Backbone interact. energy: -0.311 local terms energy: -305.802468 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -976.380790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.380790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.380790 (E_RNA) where: Base-Base interactions energy: -563.575 where: short stacking energy: -255.579 Base-Backbone interact. energy: -1.217 local terms energy: -276.589492 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -873.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.674286 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -201.218 Base-Backbone interact. energy: 0.375 local terms energy: -283.799488 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: -135.000 (S_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: 275 Temperature: 1.350000 Total energy: -854.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.666023 (E_RNA) where: Base-Base interactions energy: -476.346 where: short stacking energy: -201.036 Base-Backbone interact. energy: -1.063 local terms energy: -244.257325 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1435.742594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.742594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.742594 (E_RNA) where: Base-Base interactions energy: -918.704 where: short stacking energy: -363.595 Base-Backbone interact. energy: -1.641 local terms energy: -380.398005 where: bonds (distance) C4'-P energy: -73.636 bonds (distance) P-C4' energy: -79.074 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -51.188 tors. eta vs tors. theta energy: -99.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1335.551588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.551588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.151588 (E_RNA) where: Base-Base interactions energy: -841.358 where: short stacking energy: -359.296 Base-Backbone interact. energy: -1.250 local terms energy: -361.542798 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -101.589 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1290.836831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.836831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.036831 (E_RNA) where: Base-Base interactions energy: -797.620 where: short stacking energy: -318.543 Base-Backbone interact. energy: 2.369 local terms energy: -358.785346 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -93.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1212.881739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.881739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.081739 (E_RNA) where: Base-Base interactions energy: -730.790 where: short stacking energy: -301.641 Base-Backbone interact. energy: 1.332 local terms energy: -346.623834 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -91.947 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1180.356023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.356023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.556023 (E_RNA) where: Base-Base interactions energy: -698.323 where: short stacking energy: -310.979 Base-Backbone interact. energy: -0.068 local terms energy: -345.164560 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -70.836 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -87.956 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1087.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.240796 (E_RNA) where: Base-Base interactions energy: -640.824 where: short stacking energy: -267.873 Base-Backbone interact. energy: 1.288 local terms energy: -312.704864 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1071.384280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.384280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.584280 (E_RNA) where: Base-Base interactions energy: -644.049 where: short stacking energy: -270.893 Base-Backbone interact. energy: 0.177 local terms energy: -290.712153 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -985.431664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.431664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.231664 (E_RNA) where: Base-Base interactions energy: -584.894 where: short stacking energy: -248.200 Base-Backbone interact. energy: 0.714 local terms energy: -268.052342 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -872.989205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.989205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.789205 (E_RNA) where: Base-Base interactions energy: -474.005 where: short stacking energy: -211.142 Base-Backbone interact. energy: -1.133 local terms energy: -264.650885 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -70.813 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -846.874504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.874504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.874504 (E_RNA) where: Base-Base interactions energy: -476.653 where: short stacking energy: -204.676 Base-Backbone interact. energy: 0.036 local terms energy: -235.257467 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1432.108588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.108588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.108588 (E_RNA) where: Base-Base interactions energy: -899.565 where: short stacking energy: -355.728 Base-Backbone interact. energy: -0.121 local terms energy: -397.422052 where: bonds (distance) C4'-P energy: -73.704 bonds (distance) P-C4' energy: -80.418 flat angles C4'-P-C4' energy: -85.734 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -100.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1361.973587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.973587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.173587 (E_RNA) where: Base-Base interactions energy: -837.931 where: short stacking energy: -375.451 Base-Backbone interact. energy: -1.327 local terms energy: -385.915535 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -84.321 flat angles P-C4'-P energy: -56.572 tors. eta vs tors. theta energy: -114.998 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1294.927214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.927214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.127214 (E_RNA) where: Base-Base interactions energy: -793.290 where: short stacking energy: -345.867 Base-Backbone interact. energy: -2.343 local terms energy: -362.494135 where: bonds (distance) C4'-P energy: -62.553 bonds (distance) P-C4' energy: -77.567 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -96.742 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1191.127143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.127143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.927143 (E_RNA) where: Base-Base interactions energy: -710.190 where: short stacking energy: -320.388 Base-Backbone interact. energy: -2.276 local terms energy: -345.460760 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: -133.200 (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: 277 Temperature: 1.100000 Total energy: -1188.962494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.962494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.962494 (E_RNA) where: Base-Base interactions energy: -714.214 where: short stacking energy: -308.902 Base-Backbone interact. energy: -3.004 local terms energy: -336.744727 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -85.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1086.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.938526 (E_RNA) where: Base-Base interactions energy: -629.120 where: short stacking energy: -271.729 Base-Backbone interact. energy: -0.927 local terms energy: -321.891205 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -73.583 flat angles C4'-P-C4' energy: -75.684 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1058.282721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.282721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.282721 (E_RNA) where: Base-Base interactions energy: -633.168 where: short stacking energy: -272.575 Base-Backbone interact. energy: -0.955 local terms energy: -289.159603 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -68.054 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -984.984903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.984903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.784903 (E_RNA) where: Base-Base interactions energy: -559.877 where: short stacking energy: -254.856 Base-Backbone interact. energy: 1.841 local terms energy: -293.749617 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -857.737766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.737766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.737766 (E_RNA) where: Base-Base interactions energy: -462.215 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.324 local terms energy: -260.198725 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: -135.000 (S_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: 277 Temperature: 1.350000 Total energy: -838.088039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.088039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.688039 (E_RNA) where: Base-Base interactions energy: -474.678 where: short stacking energy: -187.138 Base-Backbone interact. energy: -0.715 local terms energy: -231.295276 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1370.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.252421 (E_RNA) where: Base-Base interactions energy: -851.380 where: short stacking energy: -375.629 Base-Backbone interact. energy: -2.195 local terms energy: -379.677071 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -72.643 flat angles C4'-P-C4' energy: -84.236 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -110.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1400.754008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.754008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.554008 (E_RNA) where: Base-Base interactions energy: -906.570 where: short stacking energy: -356.732 Base-Backbone interact. energy: -2.253 local terms energy: -358.730667 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -98.419 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1312.782932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.782932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.982932 (E_RNA) where: Base-Base interactions energy: -805.370 where: short stacking energy: -344.556 Base-Backbone interact. energy: 0.055 local terms energy: -370.667755 where: bonds (distance) C4'-P energy: -70.881 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -97.107 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1222.358832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.358832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.358832 (E_RNA) where: Base-Base interactions energy: -726.629 where: short stacking energy: -304.964 Base-Backbone interact. energy: -0.111 local terms energy: -360.618544 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1177.998565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.998565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.198565 (E_RNA) where: Base-Base interactions energy: -708.145 where: short stacking energy: -308.542 Base-Backbone interact. energy: -0.522 local terms energy: -332.530972 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1040.043645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.043645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.043645 (E_RNA) where: Base-Base interactions energy: -595.510 where: short stacking energy: -256.458 Base-Backbone interact. energy: -0.951 local terms energy: -308.583146 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -79.229 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1025.333248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.333248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.333248 (E_RNA) where: Base-Base interactions energy: -590.856 where: short stacking energy: -266.438 Base-Backbone interact. energy: 0.831 local terms energy: -300.308419 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1079.012576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.012576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.212576 (E_RNA) where: Base-Base interactions energy: -627.839 where: short stacking energy: -266.343 Base-Backbone interact. energy: -1.757 local terms energy: -312.615789 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -66.258 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -892.051774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.051774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.851774 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -214.045 Base-Backbone interact. energy: 5.294 local terms energy: -279.461056 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -860.711024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.711024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.311024 (E_RNA) where: Base-Base interactions energy: -467.863 where: short stacking energy: -219.032 Base-Backbone interact. energy: -0.953 local terms energy: -260.495302 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1377.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.394340 (E_RNA) where: Base-Base interactions energy: -840.554 where: short stacking energy: -364.261 Base-Backbone interact. energy: -0.546 local terms energy: -399.293897 where: bonds (distance) C4'-P energy: -85.112 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -81.255 flat angles P-C4'-P energy: -58.648 tors. eta vs tors. theta energy: -103.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1421.749214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.749214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.749214 (E_RNA) where: Base-Base interactions energy: -885.136 where: short stacking energy: -363.989 Base-Backbone interact. energy: -1.408 local terms energy: -400.204797 where: bonds (distance) C4'-P energy: -78.453 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -83.480 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -102.953 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1300.365955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.365955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.165955 (E_RNA) where: Base-Base interactions energy: -818.928 where: short stacking energy: -317.824 Base-Backbone interact. energy: -0.280 local terms energy: -347.957961 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1260.760398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.760398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.360398 (E_RNA) where: Base-Base interactions energy: -755.273 where: short stacking energy: -339.990 Base-Backbone interact. energy: -1.384 local terms energy: -372.703683 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -76.512 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -100.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1192.442715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.442715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.442715 (E_RNA) where: Base-Base interactions energy: -713.028 where: short stacking energy: -315.663 Base-Backbone interact. energy: -1.480 local terms energy: -342.934963 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -98.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1031.687512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.687512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.687512 (E_RNA) where: Base-Base interactions energy: -586.981 where: short stacking energy: -272.436 Base-Backbone interact. energy: -0.355 local terms energy: -309.351985 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -69.405 flat angles C4'-P-C4' energy: -69.103 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1021.348949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.348949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.148949 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -257.412 Base-Backbone interact. energy: -0.228 local terms energy: -318.250408 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -76.306 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1003.175514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.175514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.775514 (E_RNA) where: Base-Base interactions energy: -594.603 where: short stacking energy: -259.203 Base-Backbone interact. energy: -1.855 local terms energy: -275.317141 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -865.982946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.982946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.782946 (E_RNA) where: Base-Base interactions energy: -479.532 where: short stacking energy: -212.846 Base-Backbone interact. energy: 1.008 local terms energy: -254.258475 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -61.083 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -817.217566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.217566 (E_RNA) where: Base-Base interactions energy: -469.727 where: short stacking energy: -211.042 Base-Backbone interact. energy: 1.382 local terms energy: -213.872687 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1402.064348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.064348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.264348 (E_RNA) where: Base-Base interactions energy: -885.749 where: short stacking energy: -340.036 Base-Backbone interact. energy: -0.927 local terms energy: -378.588661 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1347.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.833116 (E_RNA) where: Base-Base interactions energy: -839.987 where: short stacking energy: -362.283 Base-Backbone interact. energy: -1.764 local terms energy: -369.082316 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -111.738 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1311.632670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.632670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.632670 (E_RNA) where: Base-Base interactions energy: -805.064 where: short stacking energy: -341.946 Base-Backbone interact. energy: -1.869 local terms energy: -369.699531 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -95.953 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1228.313142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.113142 (E_RNA) where: Base-Base interactions energy: -737.338 where: short stacking energy: -327.159 Base-Backbone interact. energy: 3.105 local terms energy: -360.880427 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -70.872 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -89.746 Dist. restrs. and SS energy: -133.200 (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: 280 Temperature: 1.100000 Total energy: -1174.811786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.811786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.011786 (E_RNA) where: Base-Base interactions energy: -708.948 where: short stacking energy: -309.571 Base-Backbone interact. energy: -1.940 local terms energy: -327.123919 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1017.112905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.112905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.112905 (E_RNA) where: Base-Base interactions energy: -589.240 where: short stacking energy: -262.195 Base-Backbone interact. energy: -0.267 local terms energy: -292.606165 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -77.858 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1057.810662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.810662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.010662 (E_RNA) where: Base-Base interactions energy: -614.073 where: short stacking energy: -267.678 Base-Backbone interact. energy: 1.880 local terms energy: -308.817710 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -71.751 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1039.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.944931 (E_RNA) where: Base-Base interactions energy: -621.213 where: short stacking energy: -269.736 Base-Backbone interact. energy: -2.087 local terms energy: -281.644967 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -839.991168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.991168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.991168 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -199.845 Base-Backbone interact. energy: -0.804 local terms energy: -259.657709 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -861.352993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.352993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.352993 (E_RNA) where: Base-Base interactions energy: -470.742 where: short stacking energy: -207.508 Base-Backbone interact. energy: -1.853 local terms energy: -253.758375 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1387.690700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.890700 (E_RNA) where: Base-Base interactions energy: -876.057 where: short stacking energy: -348.696 Base-Backbone interact. energy: -2.489 local terms energy: -372.344577 where: bonds (distance) C4'-P energy: -71.392 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -84.861 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -93.517 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1330.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.598417 (E_RNA) where: Base-Base interactions energy: -828.185 where: short stacking energy: -336.166 Base-Backbone interact. energy: 0.409 local terms energy: -367.822396 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -76.370 flat angles C4'-P-C4' energy: -81.576 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1297.702487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.702487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.702487 (E_RNA) where: Base-Base interactions energy: -807.480 where: short stacking energy: -351.278 Base-Backbone interact. energy: -0.954 local terms energy: -354.269114 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -78.679 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -102.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1239.313148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.313148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.513148 (E_RNA) where: Base-Base interactions energy: -751.555 where: short stacking energy: -317.530 Base-Backbone interact. energy: -0.998 local terms energy: -349.960183 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -74.342 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -91.924 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1166.355269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.355269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.555269 (E_RNA) where: Base-Base interactions energy: -703.445 where: short stacking energy: -325.755 Base-Backbone interact. energy: -0.306 local terms energy: -325.803854 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -88.079 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1070.151698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.151698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.951698 (E_RNA) where: Base-Base interactions energy: -620.574 where: short stacking energy: -279.981 Base-Backbone interact. energy: -0.412 local terms energy: -315.965800 where: bonds (distance) C4'-P energy: -68.996 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -67.508 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1000.748517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.748517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.948517 (E_RNA) where: Base-Base interactions energy: -563.808 where: short stacking energy: -234.856 Base-Backbone interact. energy: -1.383 local terms energy: -298.757871 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -76.266 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1021.870408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.870408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.670408 (E_RNA) where: Base-Base interactions energy: -607.438 where: short stacking energy: -243.451 Base-Backbone interact. energy: -1.323 local terms energy: -279.908835 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -844.391176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.391176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.191176 (E_RNA) where: Base-Base interactions energy: -452.860 where: short stacking energy: -192.012 Base-Backbone interact. energy: -0.506 local terms energy: -257.825539 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -843.942729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.942729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.542729 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -194.371 Base-Backbone interact. energy: -2.075 local terms energy: -255.819856 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1442.799080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.799080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.799080 (E_RNA) where: Base-Base interactions energy: -927.194 where: short stacking energy: -380.400 Base-Backbone interact. energy: -1.405 local terms energy: -379.200136 where: bonds (distance) C4'-P energy: -75.760 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -64.639 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1323.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.056115 (E_RNA) where: Base-Base interactions energy: -823.046 where: short stacking energy: -351.964 Base-Backbone interact. energy: -0.705 local terms energy: -370.304973 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -99.328 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1298.658466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.658466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.658466 (E_RNA) where: Base-Base interactions energy: -797.797 where: short stacking energy: -343.864 Base-Backbone interact. energy: -1.173 local terms energy: -364.688148 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -79.885 flat angles C4'-P-C4' energy: -81.855 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -89.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1262.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.896750 (E_RNA) where: Base-Base interactions energy: -775.580 where: short stacking energy: -323.250 Base-Backbone interact. energy: 0.332 local terms energy: -352.649148 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -92.659 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1163.065167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.065167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.065167 (E_RNA) where: Base-Base interactions energy: -698.656 where: short stacking energy: -313.341 Base-Backbone interact. energy: -0.316 local terms energy: -329.093313 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -84.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1096.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.555094 (E_RNA) where: Base-Base interactions energy: -643.285 where: short stacking energy: -301.341 Base-Backbone interact. energy: 0.612 local terms energy: -316.882536 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -83.486 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -75.842 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1078.758423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.758423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.958423 (E_RNA) where: Base-Base interactions energy: -625.793 where: short stacking energy: -251.114 Base-Backbone interact. energy: -1.889 local terms energy: -314.276086 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -977.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.470677 (E_RNA) where: Base-Base interactions energy: -562.328 where: short stacking energy: -234.593 Base-Backbone interact. energy: -0.547 local terms energy: -286.595438 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -900.302119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.302119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.102119 (E_RNA) where: Base-Base interactions energy: -509.866 where: short stacking energy: -211.737 Base-Backbone interact. energy: -1.613 local terms energy: -255.623510 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -822.275682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.275682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.475682 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -188.102 Base-Backbone interact. energy: 0.610 local terms energy: -249.504286 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -69.549 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1424.723968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.723968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.923968 (E_RNA) where: Base-Base interactions energy: -898.152 where: short stacking energy: -364.300 Base-Backbone interact. energy: 2.675 local terms energy: -392.446921 where: bonds (distance) C4'-P energy: -76.816 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -84.494 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1362.032059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.032059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.232059 (E_RNA) where: Base-Base interactions energy: -846.706 where: short stacking energy: -381.316 Base-Backbone interact. energy: 2.508 local terms energy: -381.034488 where: bonds (distance) C4'-P energy: -69.953 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -100.011 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.000000 Total energy: -1305.057045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.057045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.857045 (E_RNA) where: Base-Base interactions energy: -798.441 where: short stacking energy: -336.344 Base-Backbone interact. energy: -1.803 local terms energy: -371.613632 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1253.649146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.649146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.849146 (E_RNA) where: Base-Base interactions energy: -760.651 where: short stacking energy: -320.659 Base-Backbone interact. energy: 0.751 local terms energy: -356.948987 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -95.703 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1149.756798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.756798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.756798 (E_RNA) where: Base-Base interactions energy: -693.258 where: short stacking energy: -304.163 Base-Backbone interact. energy: 3.014 local terms energy: -324.512783 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1074.224386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.224386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.824386 (E_RNA) where: Base-Base interactions energy: -626.308 where: short stacking energy: -260.183 Base-Backbone interact. energy: 6.822 local terms energy: -323.338215 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1046.573428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.573428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.373428 (E_RNA) where: Base-Base interactions energy: -604.890 where: short stacking energy: -273.137 Base-Backbone interact. energy: -0.089 local terms energy: -308.394391 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -78.432 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -959.476110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.476110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.676110 (E_RNA) where: Base-Base interactions energy: -523.652 where: short stacking energy: -234.243 Base-Backbone interact. energy: -0.466 local terms energy: -298.558830 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -971.366041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.366041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.166041 (E_RNA) where: Base-Base interactions energy: -558.568 where: short stacking energy: -238.245 Base-Backbone interact. energy: -1.932 local terms energy: -277.666165 where: bonds (distance) C4'-P energy: -66.867 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -825.712982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.712982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.712982 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -192.326 Base-Backbone interact. energy: 1.606 local terms energy: -249.999761 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1421.354286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.354286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.154286 (E_RNA) where: Base-Base interactions energy: -883.200 where: short stacking energy: -350.108 Base-Backbone interact. energy: -2.159 local terms energy: -402.796039 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -91.750 flat angles P-C4'-P energy: -63.071 tors. eta vs tors. theta energy: -102.697 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1364.968290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.968290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.968290 (E_RNA) where: Base-Base interactions energy: -866.377 where: short stacking energy: -358.854 Base-Backbone interact. energy: -0.896 local terms energy: -362.696123 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -81.971 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -97.882 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1315.363907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.363907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.163907 (E_RNA) where: Base-Base interactions energy: -816.206 where: short stacking energy: -349.535 Base-Backbone interact. energy: 1.699 local terms energy: -367.657617 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -57.502 tors. eta vs tors. theta energy: -102.814 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1236.045646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.045646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.045646 (E_RNA) where: Base-Base interactions energy: -742.525 where: short stacking energy: -300.445 Base-Backbone interact. energy: 2.186 local terms energy: -360.705781 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -78.713 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -87.242 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1164.580446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.580446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.780446 (E_RNA) where: Base-Base interactions energy: -706.657 where: short stacking energy: -298.307 Base-Backbone interact. energy: -0.488 local terms energy: -320.634882 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1082.863245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.863245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.863245 (E_RNA) where: Base-Base interactions energy: -632.298 where: short stacking energy: -266.198 Base-Backbone interact. energy: -0.880 local terms energy: -314.685692 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -72.264 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -965.650536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.650536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.850536 (E_RNA) where: Base-Base interactions energy: -536.043 where: short stacking energy: -231.060 Base-Backbone interact. energy: -1.849 local terms energy: -290.958112 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1035.493444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.493444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.293444 (E_RNA) where: Base-Base interactions energy: -651.262 where: short stacking energy: -246.151 Base-Backbone interact. energy: 1.003 local terms energy: -252.033944 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -939.514823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.514823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.314823 (E_RNA) where: Base-Base interactions energy: -545.911 where: short stacking energy: -231.082 Base-Backbone interact. energy: 0.311 local terms energy: -269.714816 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -849.095765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.095765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.695765 (E_RNA) where: Base-Base interactions energy: -482.674 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.369 local terms energy: -234.653027 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1391.286778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.286778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.286778 (E_RNA) where: Base-Base interactions energy: -869.269 where: short stacking energy: -377.491 Base-Backbone interact. energy: -2.653 local terms energy: -384.364027 where: bonds (distance) C4'-P energy: -82.156 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -84.015 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -99.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1350.728740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.728740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.528740 (E_RNA) where: Base-Base interactions energy: -837.566 where: short stacking energy: -362.889 Base-Backbone interact. energy: -1.413 local terms energy: -378.549823 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1327.276002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.276002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.476002 (E_RNA) where: Base-Base interactions energy: -834.066 where: short stacking energy: -327.349 Base-Backbone interact. energy: -2.483 local terms energy: -353.927707 where: bonds (distance) C4'-P energy: -72.759 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -85.445 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -82.980 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1247.997182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.997182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.997182 (E_RNA) where: Base-Base interactions energy: -759.542 where: short stacking energy: -325.278 Base-Backbone interact. energy: -0.082 local terms energy: -353.374017 where: bonds (distance) C4'-P energy: -71.925 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1184.987429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.987429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.187429 (E_RNA) where: Base-Base interactions energy: -721.009 where: short stacking energy: -300.977 Base-Backbone interact. energy: -2.703 local terms energy: -324.475022 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -88.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1084.348511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.348511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.748511 (E_RNA) where: Base-Base interactions energy: -650.890 where: short stacking energy: -288.887 Base-Backbone interact. energy: -0.560 local terms energy: -303.298546 where: bonds (distance) C4'-P energy: -68.522 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1003.608742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.608742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.608742 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -250.817 Base-Backbone interact. energy: -1.174 local terms energy: -318.843024 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -79.399 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -984.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.127527 (E_RNA) where: Base-Base interactions energy: -567.372 where: short stacking energy: -240.075 Base-Backbone interact. energy: -0.358 local terms energy: -280.397939 where: bonds (distance) C4'-P energy: -68.747 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -918.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.885714 (E_RNA) where: Base-Base interactions energy: -503.866 where: short stacking energy: -222.837 Base-Backbone interact. energy: 0.607 local terms energy: -280.626841 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 1.350000 Total energy: -833.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.267550 (E_RNA) where: Base-Base interactions energy: -449.747 where: short stacking energy: -186.189 Base-Backbone interact. energy: -1.605 local terms energy: -252.915998 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1429.263005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.263005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.263005 (E_RNA) where: Base-Base interactions energy: -906.645 where: short stacking energy: -366.195 Base-Backbone interact. energy: -1.037 local terms energy: -386.581275 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -81.824 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -104.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1352.797702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.797702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.797702 (E_RNA) where: Base-Base interactions energy: -840.444 where: short stacking energy: -377.905 Base-Backbone interact. energy: 1.275 local terms energy: -378.628495 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -79.837 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -108.812 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1322.899631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.899631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.699631 (E_RNA) where: Base-Base interactions energy: -826.100 where: short stacking energy: -348.005 Base-Backbone interact. energy: -2.079 local terms energy: -361.521200 where: bonds (distance) C4'-P energy: -69.256 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -96.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1230.019074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.019074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.219074 (E_RNA) where: Base-Base interactions energy: -757.001 where: short stacking energy: -317.450 Base-Backbone interact. energy: -1.137 local terms energy: -335.081006 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -71.982 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1183.982663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.982663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.982663 (E_RNA) where: Base-Base interactions energy: -701.872 where: short stacking energy: -308.149 Base-Backbone interact. energy: -1.698 local terms energy: -345.412827 where: bonds (distance) C4'-P energy: -73.347 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -80.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1123.889240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.889240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.089240 (E_RNA) where: Base-Base interactions energy: -659.822 where: short stacking energy: -288.994 Base-Backbone interact. energy: 1.056 local terms energy: -328.323274 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -77.857 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1048.081204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.081204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.681204 (E_RNA) where: Base-Base interactions energy: -624.429 where: short stacking energy: -271.691 Base-Backbone interact. energy: -2.472 local terms energy: -289.780479 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -69.004 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -966.943815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.943815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.743815 (E_RNA) where: Base-Base interactions energy: -544.923 where: short stacking energy: -230.748 Base-Backbone interact. energy: -0.555 local terms energy: -288.266161 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -862.632019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.632019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.032019 (E_RNA) where: Base-Base interactions energy: -468.889 where: short stacking energy: -206.826 Base-Backbone interact. energy: -2.658 local terms energy: -261.485105 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: -129.600 (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: 286 Temperature: 1.350000 Total energy: -870.215082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.215082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.815082 (E_RNA) where: Base-Base interactions energy: -477.175 where: short stacking energy: -221.628 Base-Backbone interact. energy: -0.895 local terms energy: -260.745184 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1443.418441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.418441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.618441 (E_RNA) where: Base-Base interactions energy: -915.802 where: short stacking energy: -379.891 Base-Backbone interact. energy: 5.092 local terms energy: -395.908389 where: bonds (distance) C4'-P energy: -70.879 bonds (distance) P-C4' energy: -82.781 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -103.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1339.838974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.838974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.838974 (E_RNA) where: Base-Base interactions energy: -816.512 where: short stacking energy: -378.066 Base-Backbone interact. energy: 0.093 local terms energy: -388.419649 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -74.573 flat angles C4'-P-C4' energy: -83.831 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -109.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1303.846488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.846488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.646488 (E_RNA) where: Base-Base interactions energy: -806.391 where: short stacking energy: -346.715 Base-Backbone interact. energy: 0.532 local terms energy: -364.787259 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -95.435 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1248.465671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.465671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.465671 (E_RNA) where: Base-Base interactions energy: -764.601 where: short stacking energy: -323.848 Base-Backbone interact. energy: -0.235 local terms energy: -348.629425 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -76.278 flat angles C4'-P-C4' energy: -84.745 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1170.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.639448 (E_RNA) where: Base-Base interactions energy: -712.557 where: short stacking energy: -311.366 Base-Backbone interact. energy: -1.940 local terms energy: -324.142872 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -68.739 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1084.477436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.477436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.277436 (E_RNA) where: Base-Base interactions energy: -645.377 where: short stacking energy: -274.861 Base-Backbone interact. energy: 1.453 local terms energy: -307.353765 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1033.532931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.532931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.132931 (E_RNA) where: Base-Base interactions energy: -570.715 where: short stacking energy: -229.672 Base-Backbone interact. energy: -1.068 local terms energy: -330.349905 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -88.610 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -976.371961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.371961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.171961 (E_RNA) where: Base-Base interactions energy: -550.541 where: short stacking energy: -244.652 Base-Backbone interact. energy: -0.831 local terms energy: -291.799712 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -69.899 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -863.065332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.065332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.665332 (E_RNA) where: Base-Base interactions energy: -472.042 where: short stacking energy: -201.923 Base-Backbone interact. energy: -1.133 local terms energy: -258.490018 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -864.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.894875 (E_RNA) where: Base-Base interactions energy: -462.572 where: short stacking energy: -213.736 Base-Backbone interact. energy: -0.831 local terms energy: -269.491574 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1454.205814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.205814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.205814 (E_RNA) where: Base-Base interactions energy: -930.125 where: short stacking energy: -369.124 Base-Backbone interact. energy: -0.705 local terms energy: -388.375539 where: bonds (distance) C4'-P energy: -68.057 bonds (distance) P-C4' energy: -82.808 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -103.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1352.667450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.467450 (E_RNA) where: Base-Base interactions energy: -835.082 where: short stacking energy: -373.893 Base-Backbone interact. energy: -0.210 local terms energy: -384.175993 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -76.120 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -112.371 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1315.118644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.118644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.118644 (E_RNA) where: Base-Base interactions energy: -809.010 where: short stacking energy: -331.092 Base-Backbone interact. energy: -2.893 local terms energy: -368.215909 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -79.891 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1231.935206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.935206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.135206 (E_RNA) where: Base-Base interactions energy: -748.838 where: short stacking energy: -329.192 Base-Backbone interact. energy: -0.970 local terms energy: -345.326336 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1193.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.263574 (E_RNA) where: Base-Base interactions energy: -723.334 where: short stacking energy: -317.327 Base-Backbone interact. energy: -2.790 local terms energy: -332.139288 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1098.094236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.094236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.094236 (E_RNA) where: Base-Base interactions energy: -644.998 where: short stacking energy: -286.891 Base-Backbone interact. energy: -0.776 local terms energy: -317.320380 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -992.713342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.713342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.713342 (E_RNA) where: Base-Base interactions energy: -573.140 where: short stacking energy: -244.740 Base-Backbone interact. energy: 1.295 local terms energy: -285.868648 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1013.198958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.198958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.798958 (E_RNA) where: Base-Base interactions energy: -606.795 where: short stacking energy: -246.496 Base-Backbone interact. energy: 0.069 local terms energy: -275.072685 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -873.871308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.871308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.871308 (E_RNA) where: Base-Base interactions energy: -481.055 where: short stacking energy: -224.930 Base-Backbone interact. energy: -0.716 local terms energy: -257.100743 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -135.000 (S_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: 288 Temperature: 1.350000 Total energy: -857.989733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.989733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.989733 (E_RNA) where: Base-Base interactions energy: -516.745 where: short stacking energy: -204.434 Base-Backbone interact. energy: 2.896 local terms energy: -209.141072 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1432.670985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.670985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.470985 (E_RNA) where: Base-Base interactions energy: -916.302 where: short stacking energy: -379.603 Base-Backbone interact. energy: -1.213 local terms energy: -381.956473 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -77.755 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -103.285 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1323.354880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.354880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.554880 (E_RNA) where: Base-Base interactions energy: -824.131 where: short stacking energy: -340.882 Base-Backbone interact. energy: -0.858 local terms energy: -361.565775 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -92.320 Dist. restrs. and SS energy: -136.800 (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: 289 Temperature: 1.000000 Total energy: -1315.633614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.633614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.833614 (E_RNA) where: Base-Base interactions energy: -811.089 where: short stacking energy: -364.432 Base-Backbone interact. energy: -0.475 local terms energy: -367.269688 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -105.593 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1192.680221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.680221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.280221 (E_RNA) where: Base-Base interactions energy: -727.972 where: short stacking energy: -311.337 Base-Backbone interact. energy: -1.751 local terms energy: -331.557360 where: bonds (distance) C4'-P energy: -68.379 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -86.020 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1155.322593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.322593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.722593 (E_RNA) where: Base-Base interactions energy: -692.570 where: short stacking energy: -303.543 Base-Backbone interact. energy: -1.210 local terms energy: -331.942943 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -82.580 Dist. restrs. and SS energy: -129.600 (S_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: 289 Temperature: 1.150000 Total energy: -1074.514550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.514550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.514550 (E_RNA) where: Base-Base interactions energy: -625.804 where: short stacking energy: -278.291 Base-Backbone interact. energy: -1.578 local terms energy: -312.131875 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1029.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.411512 (E_RNA) where: Base-Base interactions energy: -586.120 where: short stacking energy: -259.618 Base-Backbone interact. energy: 2.619 local terms energy: -310.910546 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -72.782 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1019.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.449066 (E_RNA) where: Base-Base interactions energy: -602.530 where: short stacking energy: -258.216 Base-Backbone interact. energy: -0.050 local terms energy: -285.868529 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -849.440128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.440128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.040128 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -192.639 Base-Backbone interact. energy: 1.346 local terms energy: -275.357312 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -73.717 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -861.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.356392 (E_RNA) where: Base-Base interactions energy: -463.565 where: short stacking energy: -200.244 Base-Backbone interact. energy: 3.405 local terms energy: -268.196520 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -72.742 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1411.964268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.964268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.964268 (E_RNA) where: Base-Base interactions energy: -900.365 where: short stacking energy: -374.058 Base-Backbone interact. energy: 0.268 local terms energy: -376.867705 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -95.240 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1323.346946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.346946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.546946 (E_RNA) where: Base-Base interactions energy: -822.565 where: short stacking energy: -341.096 Base-Backbone interact. energy: -3.711 local terms energy: -360.271501 where: bonds (distance) C4'-P energy: -68.230 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -85.334 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: -136.800 (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: 290 Temperature: 1.000000 Total energy: -1304.868931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.868931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.868931 (E_RNA) where: Base-Base interactions energy: -795.050 where: short stacking energy: -344.350 Base-Backbone interact. energy: -1.955 local terms energy: -372.864253 where: bonds (distance) C4'-P energy: -64.682 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -104.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1220.171105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.171105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.171105 (E_RNA) where: Base-Base interactions energy: -759.551 where: short stacking energy: -313.218 Base-Backbone interact. energy: -0.040 local terms energy: -325.579698 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1156.065334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.065334 (E_RNA) where: Base-Base interactions energy: -689.785 where: short stacking energy: -308.260 Base-Backbone interact. energy: -1.817 local terms energy: -329.463698 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -81.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1096.402964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.402964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.402964 (E_RNA) where: Base-Base interactions energy: -647.513 where: short stacking energy: -271.914 Base-Backbone interact. energy: -0.342 local terms energy: -313.548181 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1063.024170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.024170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.824170 (E_RNA) where: Base-Base interactions energy: -625.252 where: short stacking energy: -281.526 Base-Backbone interact. energy: -1.153 local terms energy: -303.419503 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -968.445694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.445694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.045694 (E_RNA) where: Base-Base interactions energy: -545.695 where: short stacking energy: -225.318 Base-Backbone interact. energy: -2.038 local terms energy: -289.312177 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -882.810496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.810496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.810496 (E_RNA) where: Base-Base interactions energy: -492.074 where: short stacking energy: -206.867 Base-Backbone interact. energy: 3.492 local terms energy: -259.228523 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: -135.000 (S_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: 290 Temperature: 1.350000 Total energy: -843.477465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.477465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.677465 (E_RNA) where: Base-Base interactions energy: -450.147 where: short stacking energy: -187.932 Base-Backbone interact. energy: -1.453 local terms energy: -255.076948 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1437.113938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.113938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.313938 (E_RNA) where: Base-Base interactions energy: -901.780 where: short stacking energy: -383.774 Base-Backbone interact. energy: -4.379 local terms energy: -394.155034 where: bonds (distance) C4'-P energy: -73.385 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -83.306 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -110.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1326.459648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.459648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.459648 (E_RNA) where: Base-Base interactions energy: -827.763 where: short stacking energy: -348.603 Base-Backbone interact. energy: -3.613 local terms energy: -360.083634 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -76.314 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -94.513 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1302.050798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.050798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.250798 (E_RNA) where: Base-Base interactions energy: -801.784 where: short stacking energy: -349.888 Base-Backbone interact. energy: 1.119 local terms energy: -364.585836 where: bonds (distance) C4'-P energy: -63.731 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -105.199 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1225.463272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.463272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.063272 (E_RNA) where: Base-Base interactions energy: -754.399 where: short stacking energy: -330.643 Base-Backbone interact. energy: -2.379 local terms energy: -337.284758 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -94.444 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1173.654149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.654149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.854149 (E_RNA) where: Base-Base interactions energy: -706.657 where: short stacking energy: -307.204 Base-Backbone interact. energy: -1.136 local terms energy: -329.061485 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -79.929 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1067.870683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.870683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.470683 (E_RNA) where: Base-Base interactions energy: -614.033 where: short stacking energy: -257.135 Base-Backbone interact. energy: 0.218 local terms energy: -322.656082 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1056.727861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.727861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.727861 (E_RNA) where: Base-Base interactions energy: -619.844 where: short stacking energy: -260.964 Base-Backbone interact. energy: -1.536 local terms energy: -300.347995 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -957.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.463430 (E_RNA) where: Base-Base interactions energy: -522.212 where: short stacking energy: -230.780 Base-Backbone interact. energy: -0.810 local terms energy: -303.441540 where: bonds (distance) C4'-P energy: -72.142 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -883.610564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.610564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.610564 (E_RNA) where: Base-Base interactions energy: -499.854 where: short stacking energy: -207.894 Base-Backbone interact. energy: -2.132 local terms energy: -246.625003 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: -135.000 (S_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: 291 Temperature: 1.350000 Total energy: -836.798595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.798595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.598595 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -196.730 Base-Backbone interact. energy: -0.858 local terms energy: -267.450778 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1428.929841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.929841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.129841 (E_RNA) where: Base-Base interactions energy: -905.184 where: short stacking energy: -374.359 Base-Backbone interact. energy: -0.485 local terms energy: -386.461237 where: bonds (distance) C4'-P energy: -76.315 bonds (distance) P-C4' energy: -79.599 flat angles C4'-P-C4' energy: -80.822 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -101.472 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1314.021611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.021611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.221611 (E_RNA) where: Base-Base interactions energy: -795.004 where: short stacking energy: -329.854 Base-Backbone interact. energy: -1.642 local terms energy: -380.575377 where: bonds (distance) C4'-P energy: -80.225 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 1.000000 Total energy: -1342.302506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.502506 (E_RNA) where: Base-Base interactions energy: -813.585 where: short stacking energy: -373.766 Base-Backbone interact. energy: -1.026 local terms energy: -390.891420 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -87.612 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -113.233 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1218.597588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.597588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.397588 (E_RNA) where: Base-Base interactions energy: -745.722 where: short stacking energy: -313.007 Base-Backbone interact. energy: -2.238 local terms energy: -337.438016 where: bonds (distance) C4'-P energy: -69.235 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -94.172 Dist. restrs. and SS energy: -133.200 (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: 292 Temperature: 1.100000 Total energy: -1139.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.646724 (E_RNA) where: Base-Base interactions energy: -680.632 where: short stacking energy: -288.669 Base-Backbone interact. energy: -1.377 local terms energy: -322.637982 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -78.152 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1093.000427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.000427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.800427 (E_RNA) where: Base-Base interactions energy: -646.323 where: short stacking energy: -290.843 Base-Backbone interact. energy: -1.976 local terms energy: -311.502080 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1066.918390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.918390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.918390 (E_RNA) where: Base-Base interactions energy: -636.427 where: short stacking energy: -295.708 Base-Backbone interact. energy: -0.138 local terms energy: -295.353080 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -967.022098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.022098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.822098 (E_RNA) where: Base-Base interactions energy: -549.663 where: short stacking energy: -248.816 Base-Backbone interact. energy: 1.619 local terms energy: -285.777659 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -854.125288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.125288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.725288 (E_RNA) where: Base-Base interactions energy: -460.223 where: short stacking energy: -204.546 Base-Backbone interact. energy: -1.488 local terms energy: -261.014412 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -825.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.599210 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -200.180 Base-Backbone interact. energy: -2.751 local terms energy: -251.635893 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -50.201 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1435.133950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.133950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.333950 (E_RNA) where: Base-Base interactions energy: -909.031 where: short stacking energy: -379.280 Base-Backbone interact. energy: -0.984 local terms energy: -388.318801 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -106.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1333.330103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.330103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.530103 (E_RNA) where: Base-Base interactions energy: -833.907 where: short stacking energy: -338.117 Base-Backbone interact. energy: -2.203 local terms energy: -360.420467 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: -136.800 (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: 293 Temperature: 1.000000 Total energy: -1308.523847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.523847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.723847 (E_RNA) where: Base-Base interactions energy: -831.098 where: short stacking energy: -356.248 Base-Backbone interact. energy: -0.658 local terms energy: -339.967678 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -77.817 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -99.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1206.485071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.485071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.485071 (E_RNA) where: Base-Base interactions energy: -715.742 where: short stacking energy: -324.368 Base-Backbone interact. energy: -0.630 local terms energy: -355.113331 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1158.857154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.857154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.657154 (E_RNA) where: Base-Base interactions energy: -691.970 where: short stacking energy: -309.585 Base-Backbone interact. energy: -1.222 local terms energy: -332.465056 where: bonds (distance) C4'-P energy: -77.812 bonds (distance) P-C4' energy: -73.405 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -77.141 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1086.414108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.414108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.214108 (E_RNA) where: Base-Base interactions energy: -646.740 where: short stacking energy: -299.324 Base-Backbone interact. energy: 5.952 local terms energy: -312.425446 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1054.497155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.297155 (E_RNA) where: Base-Base interactions energy: -614.753 where: short stacking energy: -271.793 Base-Backbone interact. energy: -1.444 local terms energy: -305.099953 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -965.764031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.764031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.764031 (E_RNA) where: Base-Base interactions energy: -565.555 where: short stacking energy: -242.732 Base-Backbone interact. energy: 1.431 local terms energy: -266.639779 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: -135.000 (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: 293 Temperature: 1.300000 Total energy: -870.848437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.848437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.048437 (E_RNA) where: Base-Base interactions energy: -501.226 where: short stacking energy: -213.591 Base-Backbone interact. energy: -2.317 local terms energy: -239.505276 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -825.912343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.312343 (E_RNA) where: Base-Base interactions energy: -463.620 where: short stacking energy: -212.355 Base-Backbone interact. energy: -1.306 local terms energy: -231.386532 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1416.692492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.892492 (E_RNA) where: Base-Base interactions energy: -897.062 where: short stacking energy: -383.902 Base-Backbone interact. energy: -2.484 local terms energy: -380.345991 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -82.063 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1334.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.006610 (E_RNA) where: Base-Base interactions energy: -838.048 where: short stacking energy: -353.849 Base-Backbone interact. energy: 0.292 local terms energy: -360.250963 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -78.591 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -97.174 Dist. restrs. and SS energy: -136.800 (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: 294 Temperature: 1.000000 Total energy: -1295.169465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.169465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.369465 (E_RNA) where: Base-Base interactions energy: -785.862 where: short stacking energy: -331.973 Base-Backbone interact. energy: -0.655 local terms energy: -371.852822 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1196.765747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.765747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.765747 (E_RNA) where: Base-Base interactions energy: -724.283 where: short stacking energy: -302.537 Base-Backbone interact. energy: -0.032 local terms energy: -337.450805 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -76.377 flat angles P-C4'-P energy: -52.254 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1153.876392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.876392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.676392 (E_RNA) where: Base-Base interactions energy: -692.138 where: short stacking energy: -292.007 Base-Backbone interact. energy: -3.325 local terms energy: -325.213892 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -79.874 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1085.668468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.668468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.268468 (E_RNA) where: Base-Base interactions energy: -650.911 where: short stacking energy: -278.162 Base-Backbone interact. energy: -1.043 local terms energy: -302.314088 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -56.551 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1019.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.115094 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -243.713 Base-Backbone interact. energy: 0.309 local terms energy: -286.555107 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -999.279628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.279628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.279628 (E_RNA) where: Base-Base interactions energy: -568.512 where: short stacking energy: -245.040 Base-Backbone interact. energy: 0.120 local terms energy: -295.887413 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -878.763335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.763335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.163335 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -220.727 Base-Backbone interact. energy: 0.710 local terms energy: -282.668046 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: -129.600 (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: 294 Temperature: 1.350000 Total energy: -855.664733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.664733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.064733 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -180.094 Base-Backbone interact. energy: -1.539 local terms energy: -271.007342 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1401.489383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.489383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.689383 (E_RNA) where: Base-Base interactions energy: -881.103 where: short stacking energy: -381.190 Base-Backbone interact. energy: -0.490 local terms energy: -383.096409 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -75.320 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -104.016 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1340.532429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.532429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.132429 (E_RNA) where: Base-Base interactions energy: -829.509 where: short stacking energy: -349.243 Base-Backbone interact. energy: 0.787 local terms energy: -380.410828 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -76.462 flat angles C4'-P-C4' energy: -78.935 flat angles P-C4'-P energy: -58.253 tors. eta vs tors. theta energy: -102.109 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1303.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.716671 (E_RNA) where: Base-Base interactions energy: -781.441 where: short stacking energy: -345.556 Base-Backbone interact. energy: -0.332 local terms energy: -384.944022 where: bonds (distance) C4'-P energy: -81.350 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -82.234 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -93.846 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1215.647017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.647017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.247017 (E_RNA) where: Base-Base interactions energy: -725.570 where: short stacking energy: -312.737 Base-Backbone interact. energy: -1.033 local terms energy: -357.644369 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -74.022 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -88.987 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1175.778643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.778643 (E_RNA) where: Base-Base interactions energy: -712.140 where: short stacking energy: -309.875 Base-Backbone interact. energy: -1.434 local terms energy: -327.204909 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1110.181234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.181234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.981234 (E_RNA) where: Base-Base interactions energy: -664.170 where: short stacking energy: -297.073 Base-Backbone interact. energy: -0.541 local terms energy: -312.270707 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1053.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.275224 (E_RNA) where: Base-Base interactions energy: -621.853 where: short stacking energy: -296.172 Base-Backbone interact. energy: -0.795 local terms energy: -295.626590 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -955.993472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.993472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.793472 (E_RNA) where: Base-Base interactions energy: -529.379 where: short stacking energy: -212.056 Base-Backbone interact. energy: -1.307 local terms energy: -292.107073 where: bonds (distance) C4'-P energy: -68.222 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -71.396 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -886.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.129220 (E_RNA) where: Base-Base interactions energy: -496.322 where: short stacking energy: -202.695 Base-Backbone interact. energy: -1.627 local terms energy: -255.180200 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -850.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.468477 (E_RNA) where: Base-Base interactions energy: -460.553 where: short stacking energy: -193.134 Base-Backbone interact. energy: -2.315 local terms energy: -250.600587 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1363.782622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.782622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.982622 (E_RNA) where: Base-Base interactions energy: -841.163 where: short stacking energy: -346.870 Base-Backbone interact. energy: -1.073 local terms energy: -384.747406 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -97.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1407.621346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.621346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.821346 (E_RNA) where: Base-Base interactions energy: -909.461 where: short stacking energy: -372.467 Base-Backbone interact. energy: 2.007 local terms energy: -363.366923 where: bonds (distance) C4'-P energy: -67.446 bonds (distance) P-C4' energy: -74.753 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -100.159 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 1.000000 Total energy: -1298.715253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.915253 (E_RNA) where: Base-Base interactions energy: -786.499 where: short stacking energy: -362.916 Base-Backbone interact. energy: -0.926 local terms energy: -374.490208 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -105.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1215.132007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.132007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.132007 (E_RNA) where: Base-Base interactions energy: -725.573 where: short stacking energy: -316.192 Base-Backbone interact. energy: 1.178 local terms energy: -355.737820 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -94.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1194.645523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.645523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.645523 (E_RNA) where: Base-Base interactions energy: -714.028 where: short stacking energy: -289.939 Base-Backbone interact. energy: -1.816 local terms energy: -343.801356 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1082.389319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.389319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.189319 (E_RNA) where: Base-Base interactions energy: -638.023 where: short stacking energy: -276.888 Base-Backbone interact. energy: -1.709 local terms energy: -309.457658 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -82.085 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1085.114307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.114307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.714307 (E_RNA) where: Base-Base interactions energy: -639.155 where: short stacking energy: -280.554 Base-Backbone interact. energy: -1.119 local terms energy: -313.439728 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -964.812602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.812602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.612602 (E_RNA) where: Base-Base interactions energy: -538.461 where: short stacking energy: -227.990 Base-Backbone interact. energy: -0.606 local terms energy: -292.546058 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -50.007 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -828.607955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.607955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.807955 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -191.187 Base-Backbone interact. energy: -1.745 local terms energy: -255.085885 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -845.543222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.143222 (E_RNA) where: Base-Base interactions energy: -460.784 where: short stacking energy: -189.135 Base-Backbone interact. energy: -2.219 local terms energy: -251.140881 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1394.683249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.683249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.883249 (E_RNA) where: Base-Base interactions energy: -871.421 where: short stacking energy: -367.996 Base-Backbone interact. energy: -2.247 local terms energy: -384.215884 where: bonds (distance) C4'-P energy: -73.225 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -107.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1413.854221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.854221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.854221 (E_RNA) where: Base-Base interactions energy: -896.646 where: short stacking energy: -380.164 Base-Backbone interact. energy: 1.187 local terms energy: -383.394995 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -112.502 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1309.776682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.776682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.776682 (E_RNA) where: Base-Base interactions energy: -800.752 where: short stacking energy: -346.824 Base-Backbone interact. energy: -1.879 local terms energy: -372.145023 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -98.096 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1228.019005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.019005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.619005 (E_RNA) where: Base-Base interactions energy: -760.659 where: short stacking energy: -312.626 Base-Backbone interact. energy: -0.023 local terms energy: -335.936680 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -69.456 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -80.949 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1196.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.677735 (E_RNA) where: Base-Base interactions energy: -744.987 where: short stacking energy: -335.127 Base-Backbone interact. energy: 0.472 local terms energy: -315.162716 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1098.012033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.012033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.812033 (E_RNA) where: Base-Base interactions energy: -649.185 where: short stacking energy: -304.781 Base-Backbone interact. energy: -0.422 local terms energy: -315.204919 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1055.325017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.325017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.125017 (E_RNA) where: Base-Base interactions energy: -639.288 where: short stacking energy: -270.822 Base-Backbone interact. energy: -1.214 local terms energy: -281.623523 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -977.650755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.650755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.650755 (E_RNA) where: Base-Base interactions energy: -540.114 where: short stacking energy: -239.011 Base-Backbone interact. energy: -0.148 local terms energy: -302.388414 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -77.758 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -819.348904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.348904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.148904 (E_RNA) where: Base-Base interactions energy: -459.278 where: short stacking energy: -206.324 Base-Backbone interact. energy: -1.620 local terms energy: -225.251483 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -859.823816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.823816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.823816 (E_RNA) where: Base-Base interactions energy: -469.101 where: short stacking energy: -191.037 Base-Backbone interact. energy: 2.077 local terms energy: -257.799860 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1413.700479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.700479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.900479 (E_RNA) where: Base-Base interactions energy: -893.635 where: short stacking energy: -360.522 Base-Backbone interact. energy: -2.904 local terms energy: -380.361850 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -105.232 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1396.596303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.596303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.596303 (E_RNA) where: Base-Base interactions energy: -876.365 where: short stacking energy: -359.574 Base-Backbone interact. energy: -0.707 local terms energy: -384.523956 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -85.936 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1312.002898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.002898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.802898 (E_RNA) where: Base-Base interactions energy: -793.395 where: short stacking energy: -357.606 Base-Backbone interact. energy: -1.303 local terms energy: -384.105163 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -84.908 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1220.970139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.970139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.170139 (E_RNA) where: Base-Base interactions energy: -742.722 where: short stacking energy: -295.894 Base-Backbone interact. energy: -1.214 local terms energy: -340.234327 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1215.686279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.686279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.686279 (E_RNA) where: Base-Base interactions energy: -753.663 where: short stacking energy: -317.421 Base-Backbone interact. energy: 4.123 local terms energy: -331.146443 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -88.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1054.739627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.739627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.739627 (E_RNA) where: Base-Base interactions energy: -605.869 where: short stacking energy: -264.401 Base-Backbone interact. energy: -0.084 local terms energy: -313.786578 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1015.165475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.165475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.965475 (E_RNA) where: Base-Base interactions energy: -602.504 where: short stacking energy: -246.079 Base-Backbone interact. energy: -2.434 local terms energy: -277.027287 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1016.050962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.050962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.050962 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -246.177 Base-Backbone interact. energy: -2.205 local terms energy: -298.856171 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -135.000 (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: 298 Temperature: 1.300000 Total energy: -860.768760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.768760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.168760 (E_RNA) where: Base-Base interactions energy: -469.219 where: short stacking energy: -205.464 Base-Backbone interact. energy: 3.818 local terms energy: -265.768113 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -818.648189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.648189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.448189 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -191.255 Base-Backbone interact. energy: -1.238 local terms energy: -258.274140 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1426.011989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.011989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.011989 (E_RNA) where: Base-Base interactions energy: -922.274 where: short stacking energy: -374.076 Base-Backbone interact. energy: 2.927 local terms energy: -371.664443 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -72.418 flat angles C4'-P-C4' energy: -82.572 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1330.196546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.196546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.396546 (E_RNA) where: Base-Base interactions energy: -804.421 where: short stacking energy: -351.319 Base-Backbone interact. energy: 0.989 local terms energy: -389.964788 where: bonds (distance) C4'-P energy: -76.862 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -97.277 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1339.857155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.857155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.857155 (E_RNA) where: Base-Base interactions energy: -841.212 where: short stacking energy: -343.634 Base-Backbone interact. energy: -2.242 local terms energy: -361.403876 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -83.651 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -96.807 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1202.551126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.551126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.151126 (E_RNA) where: Base-Base interactions energy: -746.789 where: short stacking energy: -322.651 Base-Backbone interact. energy: -1.145 local terms energy: -323.216293 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1183.579447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.579447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.379447 (E_RNA) where: Base-Base interactions energy: -709.705 where: short stacking energy: -313.311 Base-Backbone interact. energy: 0.309 local terms energy: -340.983480 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -87.486 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1068.916708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.916708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.916708 (E_RNA) where: Base-Base interactions energy: -617.118 where: short stacking energy: -265.024 Base-Backbone interact. energy: -1.611 local terms energy: -315.186800 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -986.780946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.780946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.780946 (E_RNA) where: Base-Base interactions energy: -556.013 where: short stacking energy: -232.366 Base-Backbone interact. energy: -2.715 local terms energy: -293.052780 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -992.701168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.701168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.701168 (E_RNA) where: Base-Base interactions energy: -564.187 where: short stacking energy: -235.815 Base-Backbone interact. energy: -1.439 local terms energy: -292.075909 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: -135.000 (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: 299 Temperature: 1.300000 Total energy: -868.744527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.744527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.744527 (E_RNA) where: Base-Base interactions energy: -500.640 where: short stacking energy: -219.504 Base-Backbone interact. energy: -0.922 local terms energy: -232.182309 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: -135.000 (S_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: 299 Temperature: 1.350000 Total energy: -831.431882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.431882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.031882 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -183.025 Base-Backbone interact. energy: 3.898 local terms energy: -260.852234 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -72.109 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1445.871252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.871252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.071252 (E_RNA) where: Base-Base interactions energy: -927.799 where: short stacking energy: -379.624 Base-Backbone interact. energy: -1.556 local terms energy: -379.716122 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -60.767 tors. eta vs tors. theta energy: -102.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1332.560800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.560800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.760800 (E_RNA) where: Base-Base interactions energy: -812.523 where: short stacking energy: -350.458 Base-Backbone interact. energy: 1.850 local terms energy: -385.087492 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -72.630 flat angles C4'-P-C4' energy: -87.290 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -101.048 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1315.026683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.026683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.226683 (E_RNA) where: Base-Base interactions energy: -814.140 where: short stacking energy: -345.648 Base-Backbone interact. energy: -0.493 local terms energy: -363.593148 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -95.465 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1233.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.457342 (E_RNA) where: Base-Base interactions energy: -763.816 where: short stacking energy: -313.399 Base-Backbone interact. energy: -0.192 local terms energy: -332.449769 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1206.539375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.739375 (E_RNA) where: Base-Base interactions energy: -706.787 where: short stacking energy: -303.907 Base-Backbone interact. energy: -3.224 local terms energy: -359.728706 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -81.136 flat angles C4'-P-C4' energy: -71.397 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1097.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.352221 (E_RNA) where: Base-Base interactions energy: -638.827 where: short stacking energy: -287.293 Base-Backbone interact. energy: -0.342 local terms energy: -327.183764 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1003.155033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.155033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.155033 (E_RNA) where: Base-Base interactions energy: -565.013 where: short stacking energy: -236.519 Base-Backbone interact. energy: -1.915 local terms energy: -301.227548 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -993.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.459136 (E_RNA) where: Base-Base interactions energy: -569.260 where: short stacking energy: -263.267 Base-Backbone interact. energy: -0.420 local terms energy: -293.778751 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -852.427388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.427388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.427388 (E_RNA) where: Base-Base interactions energy: -472.017 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.970 local terms energy: -244.441159 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: -135.000 (S_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: 300 Temperature: 1.350000 Total energy: -841.227632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.227632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.427632 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -195.091 Base-Backbone interact. energy: 5.632 local terms energy: -250.040389 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1430.405106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.405106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.005106 (E_RNA) where: Base-Base interactions energy: -898.639 where: short stacking energy: -382.669 Base-Backbone interact. energy: -1.574 local terms energy: -398.792803 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -54.782 tors. eta vs tors. theta energy: -113.031 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1333.389498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.389498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.589498 (E_RNA) where: Base-Base interactions energy: -828.276 where: short stacking energy: -360.560 Base-Backbone interact. energy: -1.526 local terms energy: -366.787077 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -104.060 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1334.551815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.551815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.551815 (E_RNA) where: Base-Base interactions energy: -829.024 where: short stacking energy: -348.867 Base-Backbone interact. energy: 0.736 local terms energy: -371.264179 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1210.692973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.692973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.492973 (E_RNA) where: Base-Base interactions energy: -726.351 where: short stacking energy: -339.972 Base-Backbone interact. energy: -1.530 local terms energy: -349.611252 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -92.765 Dist. restrs. and SS energy: -133.200 (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: 301 Temperature: 1.100000 Total energy: -1220.187720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.187720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.387720 (E_RNA) where: Base-Base interactions energy: -744.539 where: short stacking energy: -303.802 Base-Backbone interact. energy: -1.569 local terms energy: -337.279412 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1118.783766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.783766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.783766 (E_RNA) where: Base-Base interactions energy: -671.703 where: short stacking energy: -293.306 Base-Backbone interact. energy: -0.425 local terms energy: -311.655476 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -69.493 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1002.120781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.120781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.120781 (E_RNA) where: Base-Base interactions energy: -582.987 where: short stacking energy: -241.141 Base-Backbone interact. energy: -2.495 local terms energy: -281.638309 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -987.927655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.927655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.927655 (E_RNA) where: Base-Base interactions energy: -570.729 where: short stacking energy: -257.254 Base-Backbone interact. energy: 0.776 local terms energy: -282.975474 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -831.203031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.203031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.803031 (E_RNA) where: Base-Base interactions energy: -443.842 where: short stacking energy: -189.602 Base-Backbone interact. energy: 0.698 local terms energy: -256.658684 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -823.315101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.315101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.115101 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -194.400 Base-Backbone interact. energy: -2.666 local terms energy: -237.693920 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1409.080577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.080577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.280577 (E_RNA) where: Base-Base interactions energy: -888.641 where: short stacking energy: -360.511 Base-Backbone interact. energy: -3.665 local terms energy: -379.974325 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -108.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1349.474343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.474343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.474343 (E_RNA) where: Base-Base interactions energy: -817.081 where: short stacking energy: -365.009 Base-Backbone interact. energy: -0.421 local terms energy: -396.972269 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -84.908 flat angles P-C4'-P energy: -62.886 tors. eta vs tors. theta energy: -104.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1337.357110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.357110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.357110 (E_RNA) where: Base-Base interactions energy: -834.721 where: short stacking energy: -348.164 Base-Backbone interact. energy: -3.006 local terms energy: -364.630089 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -80.281 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -55.243 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1232.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.561770 (E_RNA) where: Base-Base interactions energy: -747.285 where: short stacking energy: -341.840 Base-Backbone interact. energy: -0.949 local terms energy: -354.327613 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -73.272 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -94.815 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1249.021999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.021999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.821999 (E_RNA) where: Base-Base interactions energy: -772.857 where: short stacking energy: -321.923 Base-Backbone interact. energy: -1.695 local terms energy: -341.270148 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -81.354 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1129.139416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.139416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.939416 (E_RNA) where: Base-Base interactions energy: -662.517 where: short stacking energy: -297.152 Base-Backbone interact. energy: -0.690 local terms energy: -332.732729 where: bonds (distance) C4'-P energy: -71.159 bonds (distance) P-C4' energy: -67.360 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1002.292407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.292407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.292407 (E_RNA) where: Base-Base interactions energy: -579.368 where: short stacking energy: -266.143 Base-Backbone interact. energy: 4.246 local terms energy: -292.170290 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -69.954 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1018.527163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.527163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.527163 (E_RNA) where: Base-Base interactions energy: -573.256 where: short stacking energy: -250.961 Base-Backbone interact. energy: 2.073 local terms energy: -312.343786 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -57.830 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: -135.000 (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: 302 Temperature: 1.300000 Total energy: -868.676721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.676721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.876721 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -216.996 Base-Backbone interact. energy: -1.948 local terms energy: -262.785915 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -824.255120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.255120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.855120 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -192.960 Base-Backbone interact. energy: -0.417 local terms energy: -237.761321 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1416.826221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.826221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.026221 (E_RNA) where: Base-Base interactions energy: -892.019 where: short stacking energy: -375.019 Base-Backbone interact. energy: -1.661 local terms energy: -386.345744 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -77.271 flat angles C4'-P-C4' energy: -72.138 flat angles P-C4'-P energy: -60.831 tors. eta vs tors. theta energy: -105.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1335.186608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.186608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.186608 (E_RNA) where: Base-Base interactions energy: -820.536 where: short stacking energy: -365.591 Base-Backbone interact. energy: -0.682 local terms energy: -378.967898 where: bonds (distance) C4'-P energy: -67.747 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -87.515 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -109.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1348.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.432145 (E_RNA) where: Base-Base interactions energy: -835.929 where: short stacking energy: -361.988 Base-Backbone interact. energy: -2.406 local terms energy: -373.096435 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -77.797 flat angles C4'-P-C4' energy: -78.619 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -101.649 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1229.118058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.118058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.318058 (E_RNA) where: Base-Base interactions energy: -770.741 where: short stacking energy: -325.457 Base-Backbone interact. energy: 0.217 local terms energy: -321.793783 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1207.081071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.081071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.881071 (E_RNA) where: Base-Base interactions energy: -742.951 where: short stacking energy: -336.409 Base-Backbone interact. energy: 0.041 local terms energy: -330.970603 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -88.680 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1024.675034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.675034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.675034 (E_RNA) where: Base-Base interactions energy: -584.802 where: short stacking energy: -270.825 Base-Backbone interact. energy: -0.667 local terms energy: -304.205280 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1064.036993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.036993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.836993 (E_RNA) where: Base-Base interactions energy: -659.180 where: short stacking energy: -259.229 Base-Backbone interact. energy: 2.435 local terms energy: -274.091435 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -915.136793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.136793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.936793 (E_RNA) where: Base-Base interactions energy: -502.708 where: short stacking energy: -223.580 Base-Backbone interact. energy: -2.007 local terms energy: -277.221678 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -974.269110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.269110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.069110 (E_RNA) where: Base-Base interactions energy: -551.608 where: short stacking energy: -229.111 Base-Backbone interact. energy: -0.657 local terms energy: -288.803215 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -838.581876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.581876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.781876 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -187.222 Base-Backbone interact. energy: -1.052 local terms energy: -265.276470 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1407.335922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.335922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.535922 (E_RNA) where: Base-Base interactions energy: -881.126 where: short stacking energy: -378.487 Base-Backbone interact. energy: 1.978 local terms energy: -391.387432 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -78.957 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -110.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1339.825435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.825435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.425435 (E_RNA) where: Base-Base interactions energy: -807.374 where: short stacking energy: -375.034 Base-Backbone interact. energy: -2.060 local terms energy: -398.991633 where: bonds (distance) C4'-P energy: -71.122 bonds (distance) P-C4' energy: -75.303 flat angles C4'-P-C4' energy: -91.168 flat angles P-C4'-P energy: -62.645 tors. eta vs tors. theta energy: -98.754 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1344.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.694154 (E_RNA) where: Base-Base interactions energy: -830.682 where: short stacking energy: -343.053 Base-Backbone interact. energy: -4.088 local terms energy: -372.924036 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -82.337 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -92.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1191.221274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.221274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.221274 (E_RNA) where: Base-Base interactions energy: -718.703 where: short stacking energy: -291.382 Base-Backbone interact. energy: -2.444 local terms energy: -335.074094 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -77.576 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1194.963096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.963096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.963096 (E_RNA) where: Base-Base interactions energy: -710.492 where: short stacking energy: -301.688 Base-Backbone interact. energy: 0.048 local terms energy: -349.519502 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -72.269 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -91.839 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1023.110206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.110206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.510206 (E_RNA) where: Base-Base interactions energy: -586.008 where: short stacking energy: -261.836 Base-Backbone interact. energy: 1.555 local terms energy: -309.057415 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1047.414318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.414318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.414318 (E_RNA) where: Base-Base interactions energy: -592.544 where: short stacking energy: -254.881 Base-Backbone interact. energy: 0.177 local terms energy: -320.047405 where: bonds (distance) C4'-P energy: -66.641 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -914.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.020565 (E_RNA) where: Base-Base interactions energy: -492.711 where: short stacking energy: -212.214 Base-Backbone interact. energy: -0.525 local terms energy: -287.785013 where: bonds (distance) C4'-P energy: -59.158 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -934.840596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.840596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.640596 (E_RNA) where: Base-Base interactions energy: -531.767 where: short stacking energy: -228.726 Base-Backbone interact. energy: -0.312 local terms energy: -269.561919 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -855.663258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.663258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.863258 (E_RNA) where: Base-Base interactions energy: -479.378 where: short stacking energy: -201.791 Base-Backbone interact. energy: -1.263 local terms energy: -238.222096 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1409.784924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.784924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.984924 (E_RNA) where: Base-Base interactions energy: -886.267 where: short stacking energy: -353.522 Base-Backbone interact. energy: -1.811 local terms energy: -384.906331 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -80.205 flat angles C4'-P-C4' energy: -86.776 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -101.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1346.766778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.766778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.766778 (E_RNA) where: Base-Base interactions energy: -839.244 where: short stacking energy: -353.557 Base-Backbone interact. energy: 2.542 local terms energy: -375.064685 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -79.940 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -101.366 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1309.426321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.426321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.426321 (E_RNA) where: Base-Base interactions energy: -800.626 where: short stacking energy: -355.480 Base-Backbone interact. energy: -1.935 local terms energy: -371.864611 where: bonds (distance) C4'-P energy: -71.605 bonds (distance) P-C4' energy: -77.094 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1216.450526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.450526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.050526 (E_RNA) where: Base-Base interactions energy: -719.794 where: short stacking energy: -300.048 Base-Backbone interact. energy: -0.439 local terms energy: -364.818016 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1206.374472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.374472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.574472 (E_RNA) where: Base-Base interactions energy: -709.977 where: short stacking energy: -312.601 Base-Backbone interact. energy: 1.554 local terms energy: -361.150607 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1116.981310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.981310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.181310 (E_RNA) where: Base-Base interactions energy: -659.683 where: short stacking energy: -287.329 Base-Backbone interact. energy: -1.947 local terms energy: -318.551948 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1019.229676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.229676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.029676 (E_RNA) where: Base-Base interactions energy: -600.923 where: short stacking energy: -261.618 Base-Backbone interact. energy: -0.294 local terms energy: -284.812878 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -75.334 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -998.424314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.424314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.024314 (E_RNA) where: Base-Base interactions energy: -568.929 where: short stacking energy: -267.246 Base-Backbone interact. energy: -1.283 local terms energy: -296.812370 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -850.046038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.046038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.246038 (E_RNA) where: Base-Base interactions energy: -459.961 where: short stacking energy: -196.652 Base-Backbone interact. energy: -1.790 local terms energy: -260.494708 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -838.939338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.939338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.139338 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -200.532 Base-Backbone interact. energy: -0.109 local terms energy: -252.480172 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1379.347862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.347862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.347862 (E_RNA) where: Base-Base interactions energy: -871.298 where: short stacking energy: -361.976 Base-Backbone interact. energy: -0.890 local terms energy: -372.159972 where: bonds (distance) C4'-P energy: -71.188 bonds (distance) P-C4' energy: -67.207 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1405.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.946899 (E_RNA) where: Base-Base interactions energy: -904.414 where: short stacking energy: -367.311 Base-Backbone interact. energy: -2.202 local terms energy: -364.330588 where: bonds (distance) C4'-P energy: -78.343 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -102.794 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1322.897697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.897697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.497697 (E_RNA) where: Base-Base interactions energy: -818.638 where: short stacking energy: -372.261 Base-Backbone interact. energy: -0.383 local terms energy: -372.475941 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -104.391 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1211.786458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.786458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.186458 (E_RNA) where: Base-Base interactions energy: -729.668 where: short stacking energy: -297.602 Base-Backbone interact. energy: -2.268 local terms energy: -350.250151 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -69.763 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -85.964 Dist. restrs. and SS energy: -129.600 (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: 306 Temperature: 1.100000 Total energy: -1188.695943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.695943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.495943 (E_RNA) where: Base-Base interactions energy: -731.972 where: short stacking energy: -318.915 Base-Backbone interact. energy: 3.352 local terms energy: -326.876126 where: bonds (distance) C4'-P energy: -70.585 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1099.860708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.860708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.860708 (E_RNA) where: Base-Base interactions energy: -652.634 where: short stacking energy: -284.570 Base-Backbone interact. energy: -2.968 local terms energy: -318.258580 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: -126.000 (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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1014.662782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.662782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.862782 (E_RNA) where: Base-Base interactions energy: -563.753 where: short stacking energy: -252.931 Base-Backbone interact. energy: -0.043 local terms energy: -314.066775 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -981.087044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.087044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.487044 (E_RNA) where: Base-Base interactions energy: -554.868 where: short stacking energy: -236.951 Base-Backbone interact. energy: 7.329 local terms energy: -303.948131 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -857.470257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.470257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.270257 (E_RNA) where: Base-Base interactions energy: -464.255 where: short stacking energy: -205.125 Base-Backbone interact. energy: -1.368 local terms energy: -258.647177 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -821.279186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.279186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.079186 (E_RNA) where: Base-Base interactions energy: -457.195 where: short stacking energy: -202.605 Base-Backbone interact. energy: -1.457 local terms energy: -238.427655 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1398.290135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.290135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.090135 (E_RNA) where: Base-Base interactions energy: -874.670 where: short stacking energy: -361.135 Base-Backbone interact. energy: -1.052 local terms energy: -389.368445 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -79.322 flat angles C4'-P-C4' energy: -81.104 flat angles P-C4'-P energy: -59.420 tors. eta vs tors. theta energy: -99.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1388.216706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.216706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.816706 (E_RNA) where: Base-Base interactions energy: -882.259 where: short stacking energy: -364.655 Base-Backbone interact. energy: -0.715 local terms energy: -373.842992 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -109.472 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1290.634537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.634537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.434537 (E_RNA) where: Base-Base interactions energy: -786.812 where: short stacking energy: -344.949 Base-Backbone interact. energy: -0.100 local terms energy: -370.522345 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -99.881 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1205.713869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.713869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.713869 (E_RNA) where: Base-Base interactions energy: -748.710 where: short stacking energy: -312.126 Base-Backbone interact. energy: 0.767 local terms energy: -322.770656 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -87.360 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1174.741177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.741177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.941177 (E_RNA) where: Base-Base interactions energy: -704.982 where: short stacking energy: -317.218 Base-Backbone interact. energy: -1.690 local terms energy: -331.268936 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -83.956 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1104.335106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.335106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.335106 (E_RNA) where: Base-Base interactions energy: -642.175 where: short stacking energy: -281.127 Base-Backbone interact. energy: 1.036 local terms energy: -328.195633 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -80.178 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -973.055905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.055905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.055905 (E_RNA) where: Base-Base interactions energy: -534.273 where: short stacking energy: -229.244 Base-Backbone interact. energy: 1.526 local terms energy: -305.309326 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -75.894 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -901.547149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.547149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.547149 (E_RNA) where: Base-Base interactions energy: -494.037 where: short stacking energy: -208.670 Base-Backbone interact. energy: -1.674 local terms energy: -270.835501 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -841.986813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.986813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.986813 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -201.109 Base-Backbone interact. energy: -2.051 local terms energy: -254.411318 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: -135.000 (S_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: 307 Temperature: 1.350000 Total energy: -850.334024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.334024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.534024 (E_RNA) where: Base-Base interactions energy: -466.442 where: short stacking energy: -214.808 Base-Backbone interact. energy: 0.005 local terms energy: -256.096849 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1455.195222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.195222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.395222 (E_RNA) where: Base-Base interactions energy: -929.462 where: short stacking energy: -376.319 Base-Backbone interact. energy: -0.774 local terms energy: -388.159283 where: bonds (distance) C4'-P energy: -76.433 bonds (distance) P-C4' energy: -68.366 flat angles C4'-P-C4' energy: -79.942 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -107.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1406.756385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.756385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.956385 (E_RNA) where: Base-Base interactions energy: -904.024 where: short stacking energy: -358.686 Base-Backbone interact. energy: -0.391 local terms energy: -365.541376 where: bonds (distance) C4'-P energy: -74.509 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -102.106 Dist. restrs. and SS energy: -136.800 (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: 308 Temperature: 1.000000 Total energy: -1279.582875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.582875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.382875 (E_RNA) where: Base-Base interactions energy: -792.145 where: short stacking energy: -352.847 Base-Backbone interact. energy: -2.836 local terms energy: -351.401970 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -82.598 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1240.996744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.996744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.996744 (E_RNA) where: Base-Base interactions energy: -770.272 where: short stacking energy: -338.812 Base-Backbone interact. energy: -0.848 local terms energy: -334.876354 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -82.677 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1154.523009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.523009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.723009 (E_RNA) where: Base-Base interactions energy: -683.086 where: short stacking energy: -292.535 Base-Backbone interact. energy: -1.377 local terms energy: -333.260218 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1066.565059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.565059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.765059 (E_RNA) where: Base-Base interactions energy: -635.921 where: short stacking energy: -274.148 Base-Backbone interact. energy: -1.104 local terms energy: -292.740159 where: bonds (distance) C4'-P energy: -63.159 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1010.424790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.424790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.824790 (E_RNA) where: Base-Base interactions energy: -563.042 where: short stacking energy: -248.185 Base-Backbone interact. energy: -1.571 local terms energy: -316.211608 where: bonds (distance) C4'-P energy: -67.030 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -70.694 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -926.392143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.392143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.192143 (E_RNA) where: Base-Base interactions energy: -529.588 where: short stacking energy: -254.676 Base-Backbone interact. energy: 0.148 local terms energy: -263.752668 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -857.069507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.069507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.869507 (E_RNA) where: Base-Base interactions energy: -451.118 where: short stacking energy: -193.085 Base-Backbone interact. energy: -1.203 local terms energy: -271.548477 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -823.507680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.507680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.307680 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -189.320 Base-Backbone interact. energy: -1.291 local terms energy: -244.841248 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1424.075725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.075725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.275725 (E_RNA) where: Base-Base interactions energy: -895.951 where: short stacking energy: -354.771 Base-Backbone interact. energy: -0.152 local terms energy: -391.172539 where: bonds (distance) C4'-P energy: -64.403 bonds (distance) P-C4' energy: -78.925 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -99.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1317.085829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.085829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.285829 (E_RNA) where: Base-Base interactions energy: -790.483 where: short stacking energy: -349.416 Base-Backbone interact. energy: -2.759 local terms energy: -387.044698 where: bonds (distance) C4'-P energy: -73.129 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1341.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.343449 (E_RNA) where: Base-Base interactions energy: -841.301 where: short stacking energy: -338.801 Base-Backbone interact. energy: -3.029 local terms energy: -360.013790 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -74.801 flat angles C4'-P-C4' energy: -81.100 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -100.585 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1208.418457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.418457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.418457 (E_RNA) where: Base-Base interactions energy: -743.449 where: short stacking energy: -300.272 Base-Backbone interact. energy: -0.139 local terms energy: -329.830774 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -69.802 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1176.183257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.183257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.383257 (E_RNA) where: Base-Base interactions energy: -713.600 where: short stacking energy: -300.020 Base-Backbone interact. energy: -0.548 local terms energy: -325.235189 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1087.053443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.053443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.853443 (E_RNA) where: Base-Base interactions energy: -657.885 where: short stacking energy: -287.787 Base-Backbone interact. energy: -3.435 local terms energy: -292.533831 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -74.342 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1050.300690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.300690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.300690 (E_RNA) where: Base-Base interactions energy: -623.234 where: short stacking energy: -272.471 Base-Backbone interact. energy: 1.055 local terms energy: -293.121041 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -921.838252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.838252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.038252 (E_RNA) where: Base-Base interactions energy: -494.746 where: short stacking energy: -237.258 Base-Backbone interact. energy: 1.087 local terms energy: -291.378825 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -66.374 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -863.546490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.546490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.546490 (E_RNA) where: Base-Base interactions energy: -471.536 where: short stacking energy: -210.195 Base-Backbone interact. energy: 0.957 local terms energy: -257.967040 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -68.913 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -796.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.030514 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -204.562 Base-Backbone interact. energy: -0.304 local terms energy: -236.141765 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1428.754406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.754406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.754406 (E_RNA) where: Base-Base interactions energy: -892.382 where: short stacking energy: -381.976 Base-Backbone interact. energy: -1.481 local terms energy: -399.891214 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -57.369 tors. eta vs tors. theta energy: -107.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1336.976338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.976338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.976338 (E_RNA) where: Base-Base interactions energy: -824.857 where: short stacking energy: -373.162 Base-Backbone interact. energy: -0.088 local terms energy: -377.030951 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -85.004 flat angles P-C4'-P energy: -55.482 tors. eta vs tors. theta energy: -106.063 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1328.255042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.255042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.455042 (E_RNA) where: Base-Base interactions energy: -821.143 where: short stacking energy: -335.690 Base-Backbone interact. energy: -1.457 local terms energy: -368.855047 where: bonds (distance) C4'-P energy: -76.241 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -99.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1214.379744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.379744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.579744 (E_RNA) where: Base-Base interactions energy: -728.642 where: short stacking energy: -312.848 Base-Backbone interact. energy: -1.855 local terms energy: -347.083216 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -56.346 tors. eta vs tors. theta energy: -87.904 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1184.685115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.685115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.685115 (E_RNA) where: Base-Base interactions energy: -715.472 where: short stacking energy: -314.295 Base-Backbone interact. energy: -1.676 local terms energy: -332.536286 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -81.852 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -86.767 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1102.688288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.688288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.888288 (E_RNA) where: Base-Base interactions energy: -655.379 where: short stacking energy: -265.290 Base-Backbone interact. energy: -0.625 local terms energy: -309.884064 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -73.898 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1084.516299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.316299 (E_RNA) where: Base-Base interactions energy: -639.165 where: short stacking energy: -291.857 Base-Backbone interact. energy: -0.089 local terms energy: -312.063098 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -915.757379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.757379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.557379 (E_RNA) where: Base-Base interactions energy: -512.309 where: short stacking energy: -220.564 Base-Backbone interact. energy: 0.353 local terms energy: -270.601224 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -860.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.002429 (E_RNA) where: Base-Base interactions energy: -461.567 where: short stacking energy: -202.969 Base-Backbone interact. energy: 0.495 local terms energy: -263.930753 where: bonds (distance) C4'-P energy: -75.698 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: -135.000 (S_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: 310 Temperature: 1.350000 Total energy: -821.952603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.952603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.952603 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -182.684 Base-Backbone interact. energy: 0.615 local terms energy: -243.435037 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1419.598733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.598733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.798733 (E_RNA) where: Base-Base interactions energy: -886.166 where: short stacking energy: -376.897 Base-Backbone interact. energy: -0.515 local terms energy: -396.118209 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -79.512 flat angles C4'-P-C4' energy: -83.419 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -106.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1339.326980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.326980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.326980 (E_RNA) where: Base-Base interactions energy: -823.135 where: short stacking energy: -365.059 Base-Backbone interact. energy: 1.014 local terms energy: -382.206767 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -105.628 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1324.462391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.462391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.462391 (E_RNA) where: Base-Base interactions energy: -837.413 where: short stacking energy: -341.423 Base-Backbone interact. energy: -1.972 local terms energy: -350.077315 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -74.070 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -88.111 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1240.833221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.833221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.033221 (E_RNA) where: Base-Base interactions energy: -759.064 where: short stacking energy: -331.498 Base-Backbone interact. energy: -0.847 local terms energy: -344.122128 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -75.771 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -95.681 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1189.634166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.634166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.234166 (E_RNA) where: Base-Base interactions energy: -723.932 where: short stacking energy: -303.789 Base-Backbone interact. energy: -3.392 local terms energy: -330.910856 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -88.292 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1108.252149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.252149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.452149 (E_RNA) where: Base-Base interactions energy: -657.818 where: short stacking energy: -287.612 Base-Backbone interact. energy: -2.595 local terms energy: -311.038696 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1050.780291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.780291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.780291 (E_RNA) where: Base-Base interactions energy: -617.988 where: short stacking energy: -240.237 Base-Backbone interact. energy: -0.465 local terms energy: -297.326754 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -894.670673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.670673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.470673 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -216.796 Base-Backbone interact. energy: -0.811 local terms energy: -290.886065 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -864.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.508888 (E_RNA) where: Base-Base interactions energy: -458.193 where: short stacking energy: -219.708 Base-Backbone interact. energy: -1.930 local terms energy: -276.386208 where: bonds (distance) C4'-P energy: -64.561 bonds (distance) P-C4' energy: -61.900 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -815.245270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.245270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.445270 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -201.012 Base-Backbone interact. energy: 1.909 local terms energy: -245.390595 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1431.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.208569 (E_RNA) where: Base-Base interactions energy: -902.064 where: short stacking energy: -395.051 Base-Backbone interact. energy: -1.019 local terms energy: -391.125553 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -107.592 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1355.794495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.794495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.794495 (E_RNA) where: Base-Base interactions energy: -833.188 where: short stacking energy: -367.913 Base-Backbone interact. energy: -1.232 local terms energy: -386.374713 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -76.814 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -106.958 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1332.648763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.648763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.848763 (E_RNA) where: Base-Base interactions energy: -823.905 where: short stacking energy: -334.955 Base-Backbone interact. energy: -0.901 local terms energy: -371.042848 where: bonds (distance) C4'-P energy: -75.429 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -95.811 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1224.259687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.259687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.659687 (E_RNA) where: Base-Base interactions energy: -735.588 where: short stacking energy: -344.312 Base-Backbone interact. energy: -1.185 local terms energy: -357.886453 where: bonds (distance) C4'-P energy: -63.390 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -97.995 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1201.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.504434 (E_RNA) where: Base-Base interactions energy: -734.899 where: short stacking energy: -308.355 Base-Backbone interact. energy: -0.287 local terms energy: -331.318297 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -79.884 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -84.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1069.525762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.525762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.725762 (E_RNA) where: Base-Base interactions energy: -627.443 where: short stacking energy: -268.046 Base-Backbone interact. energy: -1.665 local terms energy: -312.617077 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1079.077382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.077382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.077382 (E_RNA) where: Base-Base interactions energy: -637.282 where: short stacking energy: -271.538 Base-Backbone interact. energy: 2.730 local terms energy: -309.524997 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -71.523 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -920.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.021406 (E_RNA) where: Base-Base interactions energy: -511.695 where: short stacking energy: -224.328 Base-Backbone interact. energy: 0.751 local terms energy: -274.078119 where: bonds (distance) C4'-P energy: -67.664 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: -135.000 (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: 312 Temperature: 1.300000 Total energy: -854.927664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.927664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.727664 (E_RNA) where: Base-Base interactions energy: -469.299 where: short stacking energy: -205.450 Base-Backbone interact. energy: 0.790 local terms energy: -253.219527 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -808.783521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.783521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.383521 (E_RNA) where: Base-Base interactions energy: -450.487 where: short stacking energy: -186.915 Base-Backbone interact. energy: 0.757 local terms energy: -227.653979 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1430.242592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.242592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.442592 (E_RNA) where: Base-Base interactions energy: -892.572 where: short stacking energy: -385.496 Base-Backbone interact. energy: -1.477 local terms energy: -399.393881 where: bonds (distance) C4'-P energy: -73.109 bonds (distance) P-C4' energy: -69.786 flat angles C4'-P-C4' energy: -88.208 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -111.534 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1358.640084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.640084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.440084 (E_RNA) where: Base-Base interactions energy: -862.252 where: short stacking energy: -352.065 Base-Backbone interact. energy: -1.141 local terms energy: -362.046509 where: bonds (distance) C4'-P energy: -75.937 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -100.424 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1333.457234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.457234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.657234 (E_RNA) where: Base-Base interactions energy: -814.988 where: short stacking energy: -350.664 Base-Backbone interact. energy: -0.803 local terms energy: -380.865827 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -82.537 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -106.958 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1219.264085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.264085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.064085 (E_RNA) where: Base-Base interactions energy: -735.808 where: short stacking energy: -324.575 Base-Backbone interact. energy: -0.199 local terms energy: -350.056837 where: bonds (distance) C4'-P energy: -69.303 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -91.541 Dist. restrs. and SS energy: -133.200 (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: 313 Temperature: 1.100000 Total energy: -1210.226837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.226837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.026837 (E_RNA) where: Base-Base interactions energy: -749.290 where: short stacking energy: -307.269 Base-Backbone interact. energy: 0.125 local terms energy: -327.861331 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -76.351 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1105.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.429444 (E_RNA) where: Base-Base interactions energy: -652.718 where: short stacking energy: -286.752 Base-Backbone interact. energy: -2.231 local terms energy: -317.480913 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -71.852 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1078.851984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.851984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.051984 (E_RNA) where: Base-Base interactions energy: -614.820 where: short stacking energy: -269.673 Base-Backbone interact. energy: -2.177 local terms energy: -325.055642 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -913.025669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.025669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.025669 (E_RNA) where: Base-Base interactions energy: -520.448 where: short stacking energy: -239.854 Base-Backbone interact. energy: 2.062 local terms energy: -259.639579 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -862.189091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.189091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.389091 (E_RNA) where: Base-Base interactions energy: -475.208 where: short stacking energy: -198.457 Base-Backbone interact. energy: -0.259 local terms energy: -249.921857 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -811.550360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.550360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.150360 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -163.870 Base-Backbone interact. energy: -2.824 local terms energy: -227.115800 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1441.844630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.844630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.844630 (E_RNA) where: Base-Base interactions energy: -907.415 where: short stacking energy: -378.876 Base-Backbone interact. energy: -1.512 local terms energy: -397.918062 where: bonds (distance) C4'-P energy: -72.927 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -88.147 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -105.531 Dist. restrs. and SS energy: -135.000 (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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1360.130490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.130490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.330490 (E_RNA) where: Base-Base interactions energy: -852.262 where: short stacking energy: -352.739 Base-Backbone interact. energy: 2.004 local terms energy: -373.071811 where: bonds (distance) C4'-P energy: -71.192 bonds (distance) P-C4' energy: -70.315 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: -136.800 (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: 314 Temperature: 1.000000 Total energy: -1319.643033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.643033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.643033 (E_RNA) where: Base-Base interactions energy: -814.815 where: short stacking energy: -361.649 Base-Backbone interact. energy: -0.536 local terms energy: -369.291570 where: bonds (distance) C4'-P energy: -73.330 bonds (distance) P-C4' energy: -73.690 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -49.427 tors. eta vs tors. theta energy: -99.199 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1209.183920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.183920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.383920 (E_RNA) where: Base-Base interactions energy: -717.084 where: short stacking energy: -322.314 Base-Backbone interact. energy: -0.485 local terms energy: -354.814548 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -92.382 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1206.741377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.741377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.941377 (E_RNA) where: Base-Base interactions energy: -729.052 where: short stacking energy: -276.257 Base-Backbone interact. energy: -0.256 local terms energy: -340.633480 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -81.575 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1116.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.870913 (E_RNA) where: Base-Base interactions energy: -670.139 where: short stacking energy: -293.403 Base-Backbone interact. energy: -1.617 local terms energy: -311.115215 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1065.498637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.498637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.698637 (E_RNA) where: Base-Base interactions energy: -627.811 where: short stacking energy: -262.426 Base-Backbone interact. energy: -1.694 local terms energy: -299.193043 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -919.814769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.814769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.614769 (E_RNA) where: Base-Base interactions energy: -494.518 where: short stacking energy: -221.304 Base-Backbone interact. energy: -0.180 local terms energy: -291.916980 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -857.491145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.491145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.091145 (E_RNA) where: Base-Base interactions energy: -462.318 where: short stacking energy: -196.848 Base-Backbone interact. energy: 3.734 local terms energy: -267.507347 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -837.684945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884945 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -188.835 Base-Backbone interact. energy: -0.446 local terms energy: -249.035446 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1445.004908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.004908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.004908 (E_RNA) where: Base-Base interactions energy: -920.394 where: short stacking energy: -398.604 Base-Backbone interact. energy: -3.439 local terms energy: -386.172408 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -84.164 flat angles P-C4'-P energy: -55.612 tors. eta vs tors. theta energy: -107.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1357.106357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.106357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.306357 (E_RNA) where: Base-Base interactions energy: -844.211 where: short stacking energy: -383.411 Base-Backbone interact. energy: 0.402 local terms energy: -376.497289 where: bonds (distance) C4'-P energy: -81.131 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -76.216 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -108.727 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1338.174551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.174551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.374551 (E_RNA) where: Base-Base interactions energy: -849.325 where: short stacking energy: -351.536 Base-Backbone interact. energy: 1.689 local terms energy: -353.738836 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -52.422 tors. eta vs tors. theta energy: -96.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1218.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.129017 (E_RNA) where: Base-Base interactions energy: -736.509 where: short stacking energy: -307.335 Base-Backbone interact. energy: -1.373 local terms energy: -345.246203 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -91.487 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1183.202928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.202928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.202928 (E_RNA) where: Base-Base interactions energy: -721.265 where: short stacking energy: -309.832 Base-Backbone interact. energy: -1.676 local terms energy: -325.261806 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -87.031 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1120.846948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.846948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.046948 (E_RNA) where: Base-Base interactions energy: -677.064 where: short stacking energy: -284.145 Base-Backbone interact. energy: -0.737 local terms energy: -306.245506 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -80.090 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1109.813901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.813901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.013901 (E_RNA) where: Base-Base interactions energy: -665.449 where: short stacking energy: -309.220 Base-Backbone interact. energy: 0.411 local terms energy: -307.975207 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -917.837638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.837638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.837638 (E_RNA) where: Base-Base interactions energy: -500.247 where: short stacking energy: -220.795 Base-Backbone interact. energy: 0.870 local terms energy: -283.460970 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -873.705987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.705987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.305987 (E_RNA) where: Base-Base interactions energy: -453.972 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.612 local terms energy: -287.721944 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -820.880777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.880777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.680777 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -198.116 Base-Backbone interact. energy: -1.708 local terms energy: -249.998934 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1451.558791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.558791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.158791 (E_RNA) where: Base-Base interactions energy: -935.020 where: short stacking energy: -392.514 Base-Backbone interact. energy: -0.162 local terms energy: -384.977166 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -105.946 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1355.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.409663 (E_RNA) where: Base-Base interactions energy: -823.766 where: short stacking energy: -362.903 Base-Backbone interact. energy: -1.121 local terms energy: -399.523121 where: bonds (distance) C4'-P energy: -72.716 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -111.484 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1296.997654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.997654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.997654 (E_RNA) where: Base-Base interactions energy: -821.701 where: short stacking energy: -325.978 Base-Backbone interact. energy: 3.022 local terms energy: -343.318730 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -90.747 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1257.675766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.675766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.875766 (E_RNA) where: Base-Base interactions energy: -759.307 where: short stacking energy: -317.529 Base-Backbone interact. energy: -2.002 local terms energy: -359.566161 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -76.268 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -92.819 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1148.798700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.798700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.798700 (E_RNA) where: Base-Base interactions energy: -658.618 where: short stacking energy: -291.452 Base-Backbone interact. energy: 2.639 local terms energy: -357.819264 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -61.976 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1173.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.414903 (E_RNA) where: Base-Base interactions energy: -701.152 where: short stacking energy: -307.758 Base-Backbone interact. energy: -0.868 local terms energy: -343.394042 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -79.411 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1097.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.657683 (E_RNA) where: Base-Base interactions energy: -656.293 where: short stacking energy: -284.085 Base-Backbone interact. energy: 2.240 local terms energy: -308.604968 where: bonds (distance) C4'-P energy: -71.280 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -938.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.892699 (E_RNA) where: Base-Base interactions energy: -541.041 where: short stacking energy: -241.179 Base-Backbone interact. energy: 0.414 local terms energy: -266.266193 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -874.216358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.216358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.416358 (E_RNA) where: Base-Base interactions energy: -466.146 where: short stacking energy: -212.664 Base-Backbone interact. energy: -0.100 local terms energy: -271.170423 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -827.701712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.701712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.901712 (E_RNA) where: Base-Base interactions energy: -453.440 where: short stacking energy: -193.047 Base-Backbone interact. energy: 3.831 local terms energy: -250.292410 where: bonds (distance) C4'-P energy: -64.763 bonds (distance) P-C4' energy: -63.687 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1461.455063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.455063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.455063 (E_RNA) where: Base-Base interactions energy: -930.395 where: short stacking energy: -390.364 Base-Backbone interact. energy: -1.731 local terms energy: -394.328981 where: bonds (distance) C4'-P energy: -81.723 bonds (distance) P-C4' energy: -70.268 flat angles C4'-P-C4' energy: -83.841 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -112.576 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1350.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.598761 (E_RNA) where: Base-Base interactions energy: -821.925 where: short stacking energy: -370.778 Base-Backbone interact. energy: -0.638 local terms energy: -393.035613 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -113.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1323.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.631365 (E_RNA) where: Base-Base interactions energy: -822.708 where: short stacking energy: -333.043 Base-Backbone interact. energy: -1.408 local terms energy: -362.515207 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -80.738 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1206.464197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.464197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.464197 (E_RNA) where: Base-Base interactions energy: -712.105 where: short stacking energy: -310.037 Base-Backbone interact. energy: 1.977 local terms energy: -361.336076 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1195.021859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.021859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.221859 (E_RNA) where: Base-Base interactions energy: -724.496 where: short stacking energy: -331.319 Base-Backbone interact. energy: 0.529 local terms energy: -334.254273 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1166.538946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.538946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.938946 (E_RNA) where: Base-Base interactions energy: -720.161 where: short stacking energy: -305.464 Base-Backbone interact. energy: -0.237 local terms energy: -316.541104 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1082.430713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.430713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.230713 (E_RNA) where: Base-Base interactions energy: -621.333 where: short stacking energy: -260.794 Base-Backbone interact. energy: -1.058 local terms energy: -326.839419 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -919.736957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.736957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.336957 (E_RNA) where: Base-Base interactions energy: -526.863 where: short stacking energy: -214.822 Base-Backbone interact. energy: -0.639 local terms energy: -260.834331 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -72.415 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -881.121515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.121515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.121515 (E_RNA) where: Base-Base interactions energy: -486.743 where: short stacking energy: -212.844 Base-Backbone interact. energy: 0.238 local terms energy: -259.616198 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: -135.000 (S_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: 317 Temperature: 1.350000 Total energy: -848.195074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.195074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.395074 (E_RNA) where: Base-Base interactions energy: -461.817 where: short stacking energy: -218.046 Base-Backbone interact. energy: 5.343 local terms energy: -254.920423 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1453.844047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.844047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.844047 (E_RNA) where: Base-Base interactions energy: -935.346 where: short stacking energy: -389.522 Base-Backbone interact. energy: -2.321 local terms energy: -381.176872 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -83.253 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -111.457 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1352.122470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.122470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.122470 (E_RNA) where: Base-Base interactions energy: -838.680 where: short stacking energy: -366.556 Base-Backbone interact. energy: -0.500 local terms energy: -377.942255 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -106.934 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1315.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.727551 (E_RNA) where: Base-Base interactions energy: -830.492 where: short stacking energy: -343.068 Base-Backbone interact. energy: 1.028 local terms energy: -353.263680 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -106.543 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1220.896847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.896847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.896847 (E_RNA) where: Base-Base interactions energy: -731.118 where: short stacking energy: -315.753 Base-Backbone interact. energy: -1.767 local terms energy: -353.011593 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -79.184 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1206.203644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.203644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.003644 (E_RNA) where: Base-Base interactions energy: -736.657 where: short stacking energy: -326.309 Base-Backbone interact. energy: -0.587 local terms energy: -335.759325 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -52.351 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1170.747218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.747218 (E_RNA) where: Base-Base interactions energy: -686.364 where: short stacking energy: -300.733 Base-Backbone interact. energy: -0.596 local terms energy: -348.787085 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -95.350 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1070.443679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.443679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.443679 (E_RNA) where: Base-Base interactions energy: -647.982 where: short stacking energy: -279.667 Base-Backbone interact. energy: 0.369 local terms energy: -296.830409 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -916.215784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.215784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.815784 (E_RNA) where: Base-Base interactions energy: -521.071 where: short stacking energy: -231.785 Base-Backbone interact. energy: -0.334 local terms energy: -263.410956 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -48.375 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -839.846203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.846203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.646203 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -193.975 Base-Backbone interact. energy: -0.836 local terms energy: -256.109334 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -848.986345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.986345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786345 (E_RNA) where: Base-Base interactions energy: -466.096 where: short stacking energy: -207.182 Base-Backbone interact. energy: -2.504 local terms energy: -256.185750 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1456.267668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.267668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.467668 (E_RNA) where: Base-Base interactions energy: -922.513 where: short stacking energy: -380.982 Base-Backbone interact. energy: -0.693 local terms energy: -396.261935 where: bonds (distance) C4'-P energy: -71.715 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -108.668 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1332.266710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.266710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.466710 (E_RNA) where: Base-Base interactions energy: -804.650 where: short stacking energy: -342.272 Base-Backbone interact. energy: 0.236 local terms energy: -391.053108 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -74.998 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -102.485 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1307.441662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.441662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.041662 (E_RNA) where: Base-Base interactions energy: -808.099 where: short stacking energy: -330.709 Base-Backbone interact. energy: 2.630 local terms energy: -370.572554 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -96.465 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1213.915404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.915404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.115404 (E_RNA) where: Base-Base interactions energy: -735.517 where: short stacking energy: -314.293 Base-Backbone interact. energy: -0.389 local terms energy: -341.208798 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1213.982049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.982049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.182049 (E_RNA) where: Base-Base interactions energy: -749.432 where: short stacking energy: -330.458 Base-Backbone interact. energy: -1.797 local terms energy: -325.952728 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -87.040 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1121.154600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.154600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.354600 (E_RNA) where: Base-Base interactions energy: -660.198 where: short stacking energy: -273.523 Base-Backbone interact. energy: 0.426 local terms energy: -324.582575 where: bonds (distance) C4'-P energy: -63.159 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1101.597174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.597174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.397174 (E_RNA) where: Base-Base interactions energy: -673.209 where: short stacking energy: -285.607 Base-Backbone interact. energy: -2.065 local terms energy: -293.123301 where: bonds (distance) C4'-P energy: -64.963 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -979.664163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.664163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.064163 (E_RNA) where: Base-Base interactions energy: -548.988 where: short stacking energy: -258.896 Base-Backbone interact. energy: -0.498 local terms energy: -300.578495 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -826.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.829378 (E_RNA) where: Base-Base interactions energy: -459.442 where: short stacking energy: -194.566 Base-Backbone interact. energy: -0.098 local terms energy: -239.289170 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -858.491009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.491009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.291009 (E_RNA) where: Base-Base interactions energy: -489.186 where: short stacking energy: -218.851 Base-Backbone interact. energy: -1.886 local terms energy: -234.219733 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1456.413404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.413404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.613404 (E_RNA) where: Base-Base interactions energy: -921.472 where: short stacking energy: -387.196 Base-Backbone interact. energy: -1.933 local terms energy: -396.209254 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1340.855849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.855849 (E_RNA) where: Base-Base interactions energy: -813.275 where: short stacking energy: -344.658 Base-Backbone interact. energy: 0.254 local terms energy: -392.834401 where: bonds (distance) C4'-P energy: -72.300 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: -106.448 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1312.608132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.608132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.808132 (E_RNA) where: Base-Base interactions energy: -815.628 where: short stacking energy: -322.003 Base-Backbone interact. energy: 1.138 local terms energy: -361.317864 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -89.118 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1223.587822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.587822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.787822 (E_RNA) where: Base-Base interactions energy: -746.288 where: short stacking energy: -318.125 Base-Backbone interact. energy: -1.695 local terms energy: -338.804820 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -51.494 tors. eta vs tors. theta energy: -89.907 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1190.429537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.429537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.429537 (E_RNA) where: Base-Base interactions energy: -722.919 where: short stacking energy: -325.177 Base-Backbone interact. energy: -1.398 local terms energy: -331.113332 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -76.175 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -86.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1088.200015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.200015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.800015 (E_RNA) where: Base-Base interactions energy: -625.554 where: short stacking energy: -269.610 Base-Backbone interact. energy: -0.854 local terms energy: -330.392408 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1106.447362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.447362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.447362 (E_RNA) where: Base-Base interactions energy: -691.937 where: short stacking energy: -284.287 Base-Backbone interact. energy: -2.141 local terms energy: -286.369616 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -950.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.474718 (E_RNA) where: Base-Base interactions energy: -528.911 where: short stacking energy: -224.294 Base-Backbone interact. energy: -0.990 local terms energy: -285.574450 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -862.062603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.062603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.062603 (E_RNA) where: Base-Base interactions energy: -471.855 where: short stacking energy: -210.980 Base-Backbone interact. energy: 0.457 local terms energy: -255.664941 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: -135.000 (S_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: 320 Temperature: 1.350000 Total energy: -868.500631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.100631 (E_RNA) where: Base-Base interactions energy: -470.705 where: short stacking energy: -204.634 Base-Backbone interact. energy: 0.426 local terms energy: -266.822005 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1482.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.366791 (E_RNA) where: Base-Base interactions energy: -950.974 where: short stacking energy: -391.484 Base-Backbone interact. energy: -1.074 local terms energy: -395.319340 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -81.948 flat angles C4'-P-C4' energy: -81.382 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -114.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1359.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.315870 (E_RNA) where: Base-Base interactions energy: -837.890 where: short stacking energy: -376.457 Base-Backbone interact. energy: 1.111 local terms energy: -385.536034 where: bonds (distance) C4'-P energy: -65.002 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -83.227 flat angles P-C4'-P energy: -60.930 tors. eta vs tors. theta energy: -110.463 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1288.022641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.022641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.022641 (E_RNA) where: Base-Base interactions energy: -800.642 where: short stacking energy: -328.388 Base-Backbone interact. energy: -3.543 local terms energy: -348.837808 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -89.445 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1228.852045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.852045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.852045 (E_RNA) where: Base-Base interactions energy: -731.975 where: short stacking energy: -324.663 Base-Backbone interact. energy: -1.034 local terms energy: -360.842819 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -75.696 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1182.110503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.110503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.110503 (E_RNA) where: Base-Base interactions energy: -707.837 where: short stacking energy: -311.121 Base-Backbone interact. energy: 0.786 local terms energy: -340.060228 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -81.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1101.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.548330 (E_RNA) where: Base-Base interactions energy: -660.419 where: short stacking energy: -285.051 Base-Backbone interact. energy: -0.756 local terms energy: -307.373079 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1092.338600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.338600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.138600 (E_RNA) where: Base-Base interactions energy: -648.212 where: short stacking energy: -286.827 Base-Backbone interact. energy: 1.885 local terms energy: -312.811005 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -71.672 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -953.384162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.384162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.584162 (E_RNA) where: Base-Base interactions energy: -526.750 where: short stacking energy: -231.557 Base-Backbone interact. energy: 0.903 local terms energy: -290.737493 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -81.491 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -840.615512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.615512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415512 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -177.133 Base-Backbone interact. energy: 10.861 local terms energy: -275.534606 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -75.908 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -860.443752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.443752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.643752 (E_RNA) where: Base-Base interactions energy: -500.048 where: short stacking energy: -221.095 Base-Backbone interact. energy: 2.885 local terms energy: -226.480167 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1465.268341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.268341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.468341 (E_RNA) where: Base-Base interactions energy: -919.705 where: short stacking energy: -375.715 Base-Backbone interact. energy: -3.710 local terms energy: -405.053815 where: bonds (distance) C4'-P energy: -80.168 bonds (distance) P-C4' energy: -77.582 flat angles C4'-P-C4' energy: -83.458 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -106.749 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1377.023642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.023642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.223642 (E_RNA) where: Base-Base interactions energy: -855.478 where: short stacking energy: -382.444 Base-Backbone interact. energy: 0.038 local terms energy: -384.783159 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -71.128 flat angles C4'-P-C4' energy: -88.930 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -109.983 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1286.286736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.286736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.286736 (E_RNA) where: Base-Base interactions energy: -799.620 where: short stacking energy: -319.131 Base-Backbone interact. energy: 3.779 local terms energy: -355.445202 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -90.588 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1202.017670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.017670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.217670 (E_RNA) where: Base-Base interactions energy: -711.079 where: short stacking energy: -318.232 Base-Backbone interact. energy: -1.060 local terms energy: -353.078994 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -73.177 flat angles C4'-P-C4' energy: -82.678 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1199.936900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.936900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.736900 (E_RNA) where: Base-Base interactions energy: -713.805 where: short stacking energy: -302.499 Base-Backbone interact. energy: -2.078 local terms energy: -350.853366 where: bonds (distance) C4'-P energy: -67.843 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -78.222 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -89.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1152.922390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.922390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.122390 (E_RNA) where: Base-Base interactions energy: -681.582 where: short stacking energy: -304.816 Base-Backbone interact. energy: 1.163 local terms energy: -335.703772 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -82.561 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1087.168023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.168023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.768023 (E_RNA) where: Base-Base interactions energy: -648.156 where: short stacking energy: -272.737 Base-Backbone interact. energy: -4.841 local terms energy: -302.770962 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -930.795381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.795381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.595381 (E_RNA) where: Base-Base interactions energy: -536.587 where: short stacking energy: -225.831 Base-Backbone interact. energy: -2.780 local terms energy: -258.228200 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -858.608404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.408404 (E_RNA) where: Base-Base interactions energy: -471.672 where: short stacking energy: -207.404 Base-Backbone interact. energy: -1.329 local terms energy: -252.407779 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -67.794 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -813.366007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.366007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.966007 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -191.953 Base-Backbone interact. energy: 0.521 local terms energy: -241.650957 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1464.282378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.282378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.082378 (E_RNA) where: Base-Base interactions energy: -941.772 where: short stacking energy: -382.352 Base-Backbone interact. energy: -0.333 local terms energy: -388.978013 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -57.577 tors. eta vs tors. theta energy: -109.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1348.683496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.683496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.683496 (E_RNA) where: Base-Base interactions energy: -824.199 where: short stacking energy: -363.879 Base-Backbone interact. energy: -2.317 local terms energy: -387.167287 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -110.470 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1307.830119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.830119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.830119 (E_RNA) where: Base-Base interactions energy: -807.519 where: short stacking energy: -332.762 Base-Backbone interact. energy: -3.338 local terms energy: -361.972352 where: bonds (distance) C4'-P energy: -76.244 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -52.597 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1202.375291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.375291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.575291 (E_RNA) where: Base-Base interactions energy: -725.039 where: short stacking energy: -322.283 Base-Backbone interact. energy: -0.785 local terms energy: -339.751548 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -84.013 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1141.561164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.561164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.561164 (E_RNA) where: Base-Base interactions energy: -665.445 where: short stacking energy: -288.370 Base-Backbone interact. energy: -1.638 local terms energy: -339.478102 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1129.326139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.326139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.726139 (E_RNA) where: Base-Base interactions energy: -664.268 where: short stacking energy: -298.272 Base-Backbone interact. energy: -1.110 local terms energy: -334.347515 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1087.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.334113 (E_RNA) where: Base-Base interactions energy: -637.154 where: short stacking energy: -269.385 Base-Backbone interact. energy: 0.006 local terms energy: -321.185460 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -930.277031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.277031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.077031 (E_RNA) where: Base-Base interactions energy: -506.720 where: short stacking energy: -231.113 Base-Backbone interact. energy: -0.371 local terms energy: -289.986072 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -849.445425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.445425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.645425 (E_RNA) where: Base-Base interactions energy: -449.886 where: short stacking energy: -204.794 Base-Backbone interact. energy: -2.847 local terms energy: -268.912730 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -814.830559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.830559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.230559 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -185.042 Base-Backbone interact. energy: 2.333 local terms energy: -262.561363 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1449.188585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.188585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.188585 (E_RNA) where: Base-Base interactions energy: -932.282 where: short stacking energy: -382.750 Base-Backbone interact. energy: -2.512 local terms energy: -379.394553 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -53.955 tors. eta vs tors. theta energy: -111.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1345.631703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.631703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.631703 (E_RNA) where: Base-Base interactions energy: -819.094 where: short stacking energy: -349.416 Base-Backbone interact. energy: -2.081 local terms energy: -389.456664 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -83.435 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -108.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1311.415175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.415175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.415175 (E_RNA) where: Base-Base interactions energy: -828.471 where: short stacking energy: -354.152 Base-Backbone interact. energy: -1.199 local terms energy: -346.745173 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -92.474 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1205.078604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.078604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.878604 (E_RNA) where: Base-Base interactions energy: -734.879 where: short stacking energy: -305.306 Base-Backbone interact. energy: -1.321 local terms energy: -335.678133 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -84.239 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -93.278 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1150.312602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.312602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.512602 (E_RNA) where: Base-Base interactions energy: -683.671 where: short stacking energy: -295.513 Base-Backbone interact. energy: -1.739 local terms energy: -328.102222 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -72.858 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1113.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.012829 (E_RNA) where: Base-Base interactions energy: -633.476 where: short stacking energy: -287.626 Base-Backbone interact. energy: -1.436 local terms energy: -343.101365 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -72.148 flat angles C4'-P-C4' energy: -76.923 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1105.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.311500 (E_RNA) where: Base-Base interactions energy: -664.282 where: short stacking energy: -276.596 Base-Backbone interact. energy: -1.685 local terms energy: -306.344313 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -921.743073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.743073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.743073 (E_RNA) where: Base-Base interactions energy: -509.857 where: short stacking energy: -212.852 Base-Backbone interact. energy: -2.583 local terms energy: -274.303374 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -851.018202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.018202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.818202 (E_RNA) where: Base-Base interactions energy: -459.046 where: short stacking energy: -199.311 Base-Backbone interact. energy: 1.694 local terms energy: -260.466643 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -839.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.577468 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -186.361 Base-Backbone interact. energy: -1.186 local terms energy: -264.251739 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1447.921177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.921177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.921177 (E_RNA) where: Base-Base interactions energy: -922.470 where: short stacking energy: -382.925 Base-Backbone interact. energy: -0.980 local terms energy: -389.470982 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -80.051 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -107.979 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1341.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.293877 (E_RNA) where: Base-Base interactions energy: -820.125 where: short stacking energy: -361.517 Base-Backbone interact. energy: -0.992 local terms energy: -385.177438 where: bonds (distance) C4'-P energy: -68.949 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -105.081 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1324.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.048881 (E_RNA) where: Base-Base interactions energy: -850.499 where: short stacking energy: -338.426 Base-Backbone interact. energy: -0.291 local terms energy: -338.259403 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1170.268499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.268499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.468499 (E_RNA) where: Base-Base interactions energy: -689.996 where: short stacking energy: -317.788 Base-Backbone interact. energy: -1.043 local terms energy: -342.428972 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -78.583 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -93.622 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1202.955100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.955100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.155100 (E_RNA) where: Base-Base interactions energy: -728.259 where: short stacking energy: -300.594 Base-Backbone interact. energy: -1.380 local terms energy: -336.516419 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -91.806 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1132.252884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.252884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.452884 (E_RNA) where: Base-Base interactions energy: -656.494 where: short stacking energy: -286.980 Base-Backbone interact. energy: -1.194 local terms energy: -337.764133 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1068.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.110054 (E_RNA) where: Base-Base interactions energy: -621.433 where: short stacking energy: -262.317 Base-Backbone interact. energy: -0.901 local terms energy: -310.776576 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -898.402246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.402246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.002246 (E_RNA) where: Base-Base interactions energy: -496.979 where: short stacking energy: -203.871 Base-Backbone interact. energy: -1.438 local terms energy: -268.585354 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -68.160 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -835.315770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.315770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.515770 (E_RNA) where: Base-Base interactions energy: -451.036 where: short stacking energy: -193.554 Base-Backbone interact. energy: -1.316 local terms energy: -246.163691 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -851.217652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.217652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.817652 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -210.012 Base-Backbone interact. energy: 6.676 local terms energy: -263.911795 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1466.015953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.015953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.015953 (E_RNA) where: Base-Base interactions energy: -935.958 where: short stacking energy: -388.255 Base-Backbone interact. energy: 0.752 local terms energy: -395.809676 where: bonds (distance) C4'-P energy: -67.999 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -84.628 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -113.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1348.158281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.158281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.358281 (E_RNA) where: Base-Base interactions energy: -835.627 where: short stacking energy: -352.279 Base-Backbone interact. energy: 0.071 local terms energy: -375.801656 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -71.838 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -57.817 tors. eta vs tors. theta energy: -108.697 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1315.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.494074 (E_RNA) where: Base-Base interactions energy: -826.464 where: short stacking energy: -343.445 Base-Backbone interact. energy: -1.226 local terms energy: -352.803819 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -87.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1216.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.660149 (E_RNA) where: Base-Base interactions energy: -718.379 where: short stacking energy: -321.475 Base-Backbone interact. energy: -0.787 local terms energy: -362.494026 where: bonds (distance) C4'-P energy: -74.316 bonds (distance) P-C4' energy: -73.779 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -88.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1224.832032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.832032 (E_RNA) where: Base-Base interactions energy: -739.119 where: short stacking energy: -323.213 Base-Backbone interact. energy: -1.730 local terms energy: -348.983960 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -73.135 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -94.192 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1113.087111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.087111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.487111 (E_RNA) where: Base-Base interactions energy: -674.713 where: short stacking energy: -296.839 Base-Backbone interact. energy: -0.785 local terms energy: -307.989792 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1080.521565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.521565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.521565 (E_RNA) where: Base-Base interactions energy: -640.445 where: short stacking energy: -264.558 Base-Backbone interact. energy: -0.553 local terms energy: -304.523859 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -972.665052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.665052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.665052 (E_RNA) where: Base-Base interactions energy: -565.394 where: short stacking energy: -259.582 Base-Backbone interact. energy: 1.347 local terms energy: -273.618191 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -860.841315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.841315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.841315 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -205.050 Base-Backbone interact. energy: -2.349 local terms energy: -252.190353 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: -135.000 (S_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: 326 Temperature: 1.350000 Total energy: -864.093478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.093478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.693478 (E_RNA) where: Base-Base interactions energy: -484.313 where: short stacking energy: -202.723 Base-Backbone interact. energy: 1.354 local terms energy: -249.735155 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1448.734027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.734027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.534027 (E_RNA) where: Base-Base interactions energy: -921.091 where: short stacking energy: -371.115 Base-Backbone interact. energy: -2.617 local terms energy: -391.826129 where: bonds (distance) C4'-P energy: -70.491 bonds (distance) P-C4' energy: -80.130 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1332.223430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.223430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.423430 (E_RNA) where: Base-Base interactions energy: -832.226 where: short stacking energy: -340.870 Base-Backbone interact. energy: -0.613 local terms energy: -362.584565 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -82.294 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: -136.800 (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: 327 Temperature: 1.000000 Total energy: -1287.875349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.875349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.075349 (E_RNA) where: Base-Base interactions energy: -801.363 where: short stacking energy: -342.162 Base-Backbone interact. energy: 0.467 local terms energy: -350.179602 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -84.449 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1230.556200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.556200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.756200 (E_RNA) where: Base-Base interactions energy: -746.539 where: short stacking energy: -317.203 Base-Backbone interact. energy: 1.135 local terms energy: -348.351826 where: bonds (distance) C4'-P energy: -73.289 bonds (distance) P-C4' energy: -73.216 flat angles C4'-P-C4' energy: -70.776 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1138.169343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.169343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.169343 (E_RNA) where: Base-Base interactions energy: -679.948 where: short stacking energy: -293.812 Base-Backbone interact. energy: -2.633 local terms energy: -320.588013 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1105.920833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.920833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.920833 (E_RNA) where: Base-Base interactions energy: -669.364 where: short stacking energy: -270.014 Base-Backbone interact. energy: 0.784 local terms energy: -302.341203 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1095.528171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.528171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.528171 (E_RNA) where: Base-Base interactions energy: -635.328 where: short stacking energy: -272.124 Base-Backbone interact. energy: -1.194 local terms energy: -324.006374 where: bonds (distance) C4'-P energy: -70.261 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -946.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.897011 (E_RNA) where: Base-Base interactions energy: -525.816 where: short stacking energy: -236.654 Base-Backbone interact. energy: -1.961 local terms energy: -289.119429 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -866.670022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.670022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.670022 (E_RNA) where: Base-Base interactions energy: -477.276 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.226 local terms energy: -254.167984 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: -135.000 (S_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: 327 Temperature: 1.350000 Total energy: -830.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.158097 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -189.412 Base-Backbone interact. energy: 3.734 local terms energy: -254.803973 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1433.288214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.288214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.488214 (E_RNA) where: Base-Base interactions energy: -891.049 where: short stacking energy: -364.932 Base-Backbone interact. energy: -2.484 local terms energy: -402.955948 where: bonds (distance) C4'-P energy: -67.431 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -64.426 tors. eta vs tors. theta energy: -106.188 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1346.083240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.083240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.283240 (E_RNA) where: Base-Base interactions energy: -852.927 where: short stacking energy: -342.917 Base-Backbone interact. energy: 0.832 local terms energy: -357.188367 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -72.354 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.000000 Total energy: -1280.563919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.563919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.563919 (E_RNA) where: Base-Base interactions energy: -790.653 where: short stacking energy: -351.354 Base-Backbone interact. energy: -0.800 local terms energy: -354.110896 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -69.712 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1225.841157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.841157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.841157 (E_RNA) where: Base-Base interactions energy: -751.702 where: short stacking energy: -348.649 Base-Backbone interact. energy: -2.346 local terms energy: -336.793267 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1174.803374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.803374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.403374 (E_RNA) where: Base-Base interactions energy: -711.308 where: short stacking energy: -317.363 Base-Backbone interact. energy: -1.243 local terms energy: -330.852578 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -76.355 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: -131.400 (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: 328 Temperature: 1.150000 Total energy: -1106.907872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.907872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.907872 (E_RNA) where: Base-Base interactions energy: -651.493 where: short stacking energy: -276.043 Base-Backbone interact. energy: -0.866 local terms energy: -319.548118 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1100.234291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.234291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.834291 (E_RNA) where: Base-Base interactions energy: -665.426 where: short stacking energy: -271.910 Base-Backbone interact. energy: 3.197 local terms energy: -306.605276 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1004.082825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.082825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.882825 (E_RNA) where: Base-Base interactions energy: -566.576 where: short stacking energy: -249.259 Base-Backbone interact. energy: -0.508 local terms energy: -303.799113 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -67.482 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -848.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.034912 (E_RNA) where: Base-Base interactions energy: -482.362 where: short stacking energy: -206.110 Base-Backbone interact. energy: 0.349 local terms energy: -235.021910 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -863.182381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.182381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.582381 (E_RNA) where: Base-Base interactions energy: -466.759 where: short stacking energy: -188.463 Base-Backbone interact. energy: 1.282 local terms energy: -268.105854 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1418.601396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.601396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.801396 (E_RNA) where: Base-Base interactions energy: -900.069 where: short stacking energy: -353.507 Base-Backbone interact. energy: -0.787 local terms energy: -380.945019 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -72.391 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -102.458 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1308.310429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.310429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.310429 (E_RNA) where: Base-Base interactions energy: -793.411 where: short stacking energy: -330.268 Base-Backbone interact. energy: -1.614 local terms energy: -378.285346 where: bonds (distance) C4'-P energy: -70.967 bonds (distance) P-C4' energy: -71.413 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1315.460506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.460506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.660506 (E_RNA) where: Base-Base interactions energy: -817.535 where: short stacking energy: -357.861 Base-Backbone interact. energy: -1.417 local terms energy: -359.708007 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -73.208 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -97.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1208.979021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.979021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.979021 (E_RNA) where: Base-Base interactions energy: -723.614 where: short stacking energy: -312.387 Base-Backbone interact. energy: -2.084 local terms energy: -348.280855 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -72.452 flat angles C4'-P-C4' energy: -80.487 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -85.502 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1152.561116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.561116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.561116 (E_RNA) where: Base-Base interactions energy: -692.237 where: short stacking energy: -304.451 Base-Backbone interact. energy: -1.875 local terms energy: -332.449072 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1107.023497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.023497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.223497 (E_RNA) where: Base-Base interactions energy: -656.978 where: short stacking energy: -285.518 Base-Backbone interact. energy: 0.997 local terms energy: -314.242352 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1035.966674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.966674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.566674 (E_RNA) where: Base-Base interactions energy: -601.377 where: short stacking energy: -245.284 Base-Backbone interact. energy: -1.893 local terms energy: -301.296679 where: bonds (distance) C4'-P energy: -68.894 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -991.906992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.906992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.106992 (E_RNA) where: Base-Base interactions energy: -585.994 where: short stacking energy: -264.498 Base-Backbone interact. energy: -1.368 local terms energy: -276.744903 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -857.038688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.038688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.038688 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -197.652 Base-Backbone interact. energy: 1.412 local terms energy: -265.783065 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: -135.000 (S_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: 329 Temperature: 1.350000 Total energy: -863.605482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.605482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.405482 (E_RNA) where: Base-Base interactions energy: -458.383 where: short stacking energy: -190.534 Base-Backbone interact. energy: -0.561 local terms energy: -271.461112 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1438.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.211786 (E_RNA) where: Base-Base interactions energy: -921.126 where: short stacking energy: -385.354 Base-Backbone interact. energy: 0.568 local terms energy: -380.654172 where: bonds (distance) C4'-P energy: -66.675 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -81.898 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -103.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1323.554767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.554767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.554767 (E_RNA) where: Base-Base interactions energy: -838.782 where: short stacking energy: -343.346 Base-Backbone interact. energy: -1.192 local terms energy: -348.580621 where: bonds (distance) C4'-P energy: -64.561 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1317.761342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.761342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.761342 (E_RNA) where: Base-Base interactions energy: -814.835 where: short stacking energy: -360.035 Base-Backbone interact. energy: -0.381 local terms energy: -367.545717 where: bonds (distance) C4'-P energy: -78.161 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -98.220 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1207.138865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.138865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.338865 (E_RNA) where: Base-Base interactions energy: -716.921 where: short stacking energy: -318.389 Base-Backbone interact. energy: 1.409 local terms energy: -354.826530 where: bonds (distance) C4'-P energy: -77.365 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1169.221963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.821963 (E_RNA) where: Base-Base interactions energy: -708.188 where: short stacking energy: -314.920 Base-Backbone interact. energy: -0.485 local terms energy: -338.148933 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -68.541 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1136.722413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.722413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.922413 (E_RNA) where: Base-Base interactions energy: -683.601 where: short stacking energy: -292.297 Base-Backbone interact. energy: 2.033 local terms energy: -318.354377 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -991.530714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.530714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.330714 (E_RNA) where: Base-Base interactions energy: -570.219 where: short stacking energy: -264.895 Base-Backbone interact. energy: -1.449 local terms energy: -286.662241 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: -133.200 (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: 330 Temperature: 1.250000 Total energy: -1008.176536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.176536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.176536 (E_RNA) where: Base-Base interactions energy: -610.713 where: short stacking energy: -247.749 Base-Backbone interact. energy: -1.111 local terms energy: -261.352996 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -875.521160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.521160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.521160 (E_RNA) where: Base-Base interactions energy: -478.273 where: short stacking energy: -220.199 Base-Backbone interact. energy: -0.220 local terms energy: -262.028417 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: -135.000 (S_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: 330 Temperature: 1.350000 Total energy: -878.926509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.926509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.326509 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -204.642 Base-Backbone interact. energy: 0.054 local terms energy: -302.716083 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1414.894319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.894319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.894319 (E_RNA) where: Base-Base interactions energy: -903.361 where: short stacking energy: -375.050 Base-Backbone interact. energy: -1.614 local terms energy: -374.919343 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -71.274 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -105.751 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1352.741685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.741685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.541685 (E_RNA) where: Base-Base interactions energy: -838.764 where: short stacking energy: -363.095 Base-Backbone interact. energy: -1.396 local terms energy: -379.381246 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -89.519 flat angles P-C4'-P energy: -52.379 tors. eta vs tors. theta energy: -109.780 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1333.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.463276 (E_RNA) where: Base-Base interactions energy: -837.361 where: short stacking energy: -329.660 Base-Backbone interact. energy: 1.173 local terms energy: -362.275465 where: bonds (distance) C4'-P energy: -67.463 bonds (distance) P-C4' energy: -81.981 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1236.638612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.638612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.238612 (E_RNA) where: Base-Base interactions energy: -747.923 where: short stacking energy: -305.219 Base-Backbone interact. energy: -0.744 local terms energy: -356.571467 where: bonds (distance) C4'-P energy: -74.578 bonds (distance) P-C4' energy: -74.743 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -87.451 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1174.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.999533 (E_RNA) where: Base-Base interactions energy: -696.798 where: short stacking energy: -285.166 Base-Backbone interact. energy: -2.251 local terms energy: -338.950006 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1127.525614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.525614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.325614 (E_RNA) where: Base-Base interactions energy: -666.725 where: short stacking energy: -283.297 Base-Backbone interact. energy: -3.932 local terms energy: -323.669182 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -977.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.253348 (E_RNA) where: Base-Base interactions energy: -535.163 where: short stacking energy: -228.774 Base-Backbone interact. energy: -0.672 local terms energy: -304.418494 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1025.418906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.418906 (E_RNA) where: Base-Base interactions energy: -581.990 where: short stacking energy: -246.257 Base-Backbone interact. energy: 0.756 local terms energy: -309.185063 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -868.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.570453 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -219.477 Base-Backbone interact. energy: -1.632 local terms energy: -255.509957 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -838.441960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.441960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.241960 (E_RNA) where: Base-Base interactions energy: -459.454 where: short stacking energy: -214.142 Base-Backbone interact. energy: 1.712 local terms energy: -247.500671 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1351.969718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.969718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.769718 (E_RNA) where: Base-Base interactions energy: -819.348 where: short stacking energy: -359.754 Base-Backbone interact. energy: -2.280 local terms energy: -397.142281 where: bonds (distance) C4'-P energy: -73.061 bonds (distance) P-C4' energy: -76.310 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -104.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1400.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.381312 (E_RNA) where: Base-Base interactions energy: -879.778 where: short stacking energy: -357.790 Base-Backbone interact. energy: -3.033 local terms energy: -380.570170 where: bonds (distance) C4'-P energy: -80.392 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -103.934 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1336.009639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.009639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.809639 (E_RNA) where: Base-Base interactions energy: -844.869 where: short stacking energy: -343.302 Base-Backbone interact. energy: -1.787 local terms energy: -356.153971 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -85.265 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1191.890862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.890862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.490862 (E_RNA) where: Base-Base interactions energy: -711.859 where: short stacking energy: -307.771 Base-Backbone interact. energy: -1.304 local terms energy: -347.327547 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -85.163 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1182.214553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.214553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.214553 (E_RNA) where: Base-Base interactions energy: -694.511 where: short stacking energy: -297.838 Base-Backbone interact. energy: -0.816 local terms energy: -351.887263 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1144.380149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.380149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.780149 (E_RNA) where: Base-Base interactions energy: -694.683 where: short stacking energy: -298.328 Base-Backbone interact. energy: -0.033 local terms energy: -320.064530 where: bonds (distance) C4'-P energy: -71.844 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -82.331 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1016.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.010372 (E_RNA) where: Base-Base interactions energy: -584.533 where: short stacking energy: -259.950 Base-Backbone interact. energy: 2.535 local terms energy: -301.012518 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -973.864058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.864058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.664058 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -248.692 Base-Backbone interact. energy: -0.254 local terms energy: -312.920290 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -872.763088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.763088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.763088 (E_RNA) where: Base-Base interactions energy: -469.976 where: short stacking energy: -209.430 Base-Backbone interact. energy: 1.219 local terms energy: -269.006518 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: -135.000 (S_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: 332 Temperature: 1.350000 Total energy: -831.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.097011 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -177.007 Base-Backbone interact. energy: -1.676 local terms energy: -245.253830 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1372.066392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.066392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.866392 (E_RNA) where: Base-Base interactions energy: -852.035 where: short stacking energy: -370.312 Base-Backbone interact. energy: 0.146 local terms energy: -386.977379 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -73.242 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -57.557 tors. eta vs tors. theta energy: -113.980 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1381.481965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.481965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.681965 (E_RNA) where: Base-Base interactions energy: -877.675 where: short stacking energy: -364.417 Base-Backbone interact. energy: -2.759 local terms energy: -364.247848 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -99.980 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1320.293244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.293244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.493244 (E_RNA) where: Base-Base interactions energy: -811.908 where: short stacking energy: -323.289 Base-Backbone interact. energy: -0.836 local terms energy: -370.749011 where: bonds (distance) C4'-P energy: -65.105 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -97.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1189.769603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.769603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.969603 (E_RNA) where: Base-Base interactions energy: -702.589 where: short stacking energy: -309.158 Base-Backbone interact. energy: 0.438 local terms energy: -350.818671 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1176.786710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.786710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.586710 (E_RNA) where: Base-Base interactions energy: -708.347 where: short stacking energy: -301.782 Base-Backbone interact. energy: -1.317 local terms energy: -333.922787 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -81.208 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1136.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.790819 (E_RNA) where: Base-Base interactions energy: -690.306 where: short stacking energy: -283.730 Base-Backbone interact. energy: 1.683 local terms energy: -315.167897 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1085.016213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.016213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.016213 (E_RNA) where: Base-Base interactions energy: -639.965 where: short stacking energy: -276.713 Base-Backbone interact. energy: 0.896 local terms energy: -310.947441 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -965.154424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.154424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.154424 (E_RNA) where: Base-Base interactions energy: -557.183 where: short stacking energy: -233.708 Base-Backbone interact. energy: 0.982 local terms energy: -273.952590 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -882.907853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.907853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.907853 (E_RNA) where: Base-Base interactions energy: -493.065 where: short stacking energy: -233.161 Base-Backbone interact. energy: -0.515 local terms energy: -254.327978 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: -135.000 (S_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: 333 Temperature: 1.350000 Total energy: -824.917800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.917800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.717800 (E_RNA) where: Base-Base interactions energy: -442.958 where: short stacking energy: -187.186 Base-Backbone interact. energy: -1.256 local terms energy: -247.503905 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1398.537272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.537272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.737272 (E_RNA) where: Base-Base interactions energy: -884.554 where: short stacking energy: -358.256 Base-Backbone interact. energy: -2.707 local terms energy: -374.475974 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -103.445 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1353.160185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.160185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.360185 (E_RNA) where: Base-Base interactions energy: -828.374 where: short stacking energy: -370.387 Base-Backbone interact. energy: -0.740 local terms energy: -387.245818 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -110.190 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1292.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.644214 (E_RNA) where: Base-Base interactions energy: -819.822 where: short stacking energy: -323.286 Base-Backbone interact. energy: -2.441 local terms energy: -335.381421 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -80.306 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1199.229565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.229565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.029566 (E_RNA) where: Base-Base interactions energy: -720.847 where: short stacking energy: -326.745 Base-Backbone interact. energy: -1.286 local terms energy: -343.897083 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -83.377 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1153.938508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.938508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.738508 (E_RNA) where: Base-Base interactions energy: -693.469 where: short stacking energy: -306.741 Base-Backbone interact. energy: -1.340 local terms energy: -325.929653 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -75.087 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1111.144928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.144928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.144928 (E_RNA) where: Base-Base interactions energy: -660.605 where: short stacking energy: -303.224 Base-Backbone interact. energy: -2.784 local terms energy: -312.756300 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -69.126 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1068.155199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.155199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.155199 (E_RNA) where: Base-Base interactions energy: -623.991 where: short stacking energy: -268.170 Base-Backbone interact. energy: -1.405 local terms energy: -316.758941 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -966.390793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.390793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.190793 (E_RNA) where: Base-Base interactions energy: -570.972 where: short stacking energy: -243.614 Base-Backbone interact. energy: 2.226 local terms energy: -264.444708 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -848.932237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.932237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.532237 (E_RNA) where: Base-Base interactions energy: -487.190 where: short stacking energy: -200.433 Base-Backbone interact. energy: 4.819 local terms energy: -244.160825 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -865.751065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.751065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.151065 (E_RNA) where: Base-Base interactions energy: -473.612 where: short stacking energy: -211.923 Base-Backbone interact. energy: -0.808 local terms energy: -261.730652 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1410.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.516360 (E_RNA) where: Base-Base interactions energy: -902.697 where: short stacking energy: -374.330 Base-Backbone interact. energy: -1.535 local terms energy: -371.284475 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -101.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1375.306404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.306404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.506404 (E_RNA) where: Base-Base interactions energy: -840.869 where: short stacking energy: -371.248 Base-Backbone interact. energy: -0.981 local terms energy: -396.656496 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -76.516 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -60.284 tors. eta vs tors. theta energy: -104.155 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1306.391544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.391544 (E_RNA) where: Base-Base interactions energy: -829.426 where: short stacking energy: -324.872 Base-Backbone interact. energy: -2.038 local terms energy: -339.927507 where: bonds (distance) C4'-P energy: -66.952 bonds (distance) P-C4' energy: -68.004 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1242.554996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.554996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.354996 (E_RNA) where: Base-Base interactions energy: -751.913 where: short stacking energy: -343.235 Base-Backbone interact. energy: -2.206 local terms energy: -355.235981 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -76.445 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -98.712 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1171.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.406228 (E_RNA) where: Base-Base interactions energy: -705.756 where: short stacking energy: -313.030 Base-Backbone interact. energy: -0.321 local terms energy: -334.328652 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -88.426 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1133.527105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.527105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.727105 (E_RNA) where: Base-Base interactions energy: -662.662 where: short stacking energy: -297.287 Base-Backbone interact. energy: -0.578 local terms energy: -333.487430 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1058.998380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.998380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.198380 (E_RNA) where: Base-Base interactions energy: -616.898 where: short stacking energy: -262.374 Base-Backbone interact. energy: 3.286 local terms energy: -308.586334 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -852.130705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.130705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.130705 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -207.690 Base-Backbone interact. energy: -1.130 local terms energy: -257.755381 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: -126.000 (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: 335 Temperature: 1.300000 Total energy: -946.890307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.890307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.890307 (E_RNA) where: Base-Base interactions energy: -531.987 where: short stacking energy: -241.742 Base-Backbone interact. energy: -1.379 local terms energy: -278.524272 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: -135.000 (S_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: 335 Temperature: 1.350000 Total energy: -847.063038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.063038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.063038 (E_RNA) where: Base-Base interactions energy: -459.721 where: short stacking energy: -210.289 Base-Backbone interact. energy: -0.736 local terms energy: -251.606300 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1402.593959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.593959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.793959 (E_RNA) where: Base-Base interactions energy: -877.122 where: short stacking energy: -348.854 Base-Backbone interact. energy: -1.741 local terms energy: -386.931092 where: bonds (distance) C4'-P energy: -71.197 bonds (distance) P-C4' energy: -72.827 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -98.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1342.874496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.874496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.074496 (E_RNA) where: Base-Base interactions energy: -822.537 where: short stacking energy: -357.782 Base-Backbone interact. energy: -0.278 local terms energy: -383.258840 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -54.172 tors. eta vs tors. theta energy: -106.946 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1251.082877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.082877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.082877 (E_RNA) where: Base-Base interactions energy: -747.155 where: short stacking energy: -327.941 Base-Backbone interact. energy: -0.802 local terms energy: -368.125696 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -100.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1270.994673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.994673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.194673 (E_RNA) where: Base-Base interactions energy: -780.585 where: short stacking energy: -316.324 Base-Backbone interact. energy: -3.410 local terms energy: -350.200376 where: bonds (distance) C4'-P energy: -67.723 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1159.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.524380 (E_RNA) where: Base-Base interactions energy: -690.427 where: short stacking energy: -305.741 Base-Backbone interact. energy: -1.117 local terms energy: -332.980029 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -95.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1155.976359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.976359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.976359 (E_RNA) where: Base-Base interactions energy: -700.585 where: short stacking energy: -289.001 Base-Backbone interact. energy: -0.271 local terms energy: -320.120290 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -79.391 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -81.181 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1075.240277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.840277 (E_RNA) where: Base-Base interactions energy: -619.382 where: short stacking energy: -256.896 Base-Backbone interact. energy: 1.976 local terms energy: -326.433742 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -73.497 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -911.495534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.495534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.295534 (E_RNA) where: Base-Base interactions energy: -519.755 where: short stacking energy: -239.827 Base-Backbone interact. energy: -0.924 local terms energy: -266.616906 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -886.531950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.531950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.131950 (E_RNA) where: Base-Base interactions energy: -483.961 where: short stacking energy: -206.000 Base-Backbone interact. energy: 0.239 local terms energy: -271.409992 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -866.989762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.989762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.189762 (E_RNA) where: Base-Base interactions energy: -491.397 where: short stacking energy: -203.198 Base-Backbone interact. energy: 2.347 local terms energy: -241.139913 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1421.768403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.768403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.768403 (E_RNA) where: Base-Base interactions energy: -887.314 where: short stacking energy: -369.028 Base-Backbone interact. energy: -3.478 local terms energy: -395.976576 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -104.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1333.660036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.660036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.660036 (E_RNA) where: Base-Base interactions energy: -819.670 where: short stacking energy: -356.327 Base-Backbone interact. energy: -1.643 local terms energy: -377.346824 where: bonds (distance) C4'-P energy: -74.228 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -83.275 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -99.129 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1266.927858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.127858 (E_RNA) where: Base-Base interactions energy: -780.717 where: short stacking energy: -351.642 Base-Backbone interact. energy: 0.322 local terms energy: -349.732471 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1295.853316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.853316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.853316 (E_RNA) where: Base-Base interactions energy: -806.646 where: short stacking energy: -339.739 Base-Backbone interact. energy: -2.058 local terms energy: -352.148882 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -73.316 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -86.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1134.277148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.277148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.077148 (E_RNA) where: Base-Base interactions energy: -671.129 where: short stacking energy: -279.097 Base-Backbone interact. energy: -1.536 local terms energy: -328.411463 where: bonds (distance) C4'-P energy: -68.186 bonds (distance) P-C4' energy: -68.727 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1156.667616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.667616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.667616 (E_RNA) where: Base-Base interactions energy: -694.597 where: short stacking energy: -295.728 Base-Backbone interact. energy: -0.300 local terms energy: -326.771042 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -79.200 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -76.211 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1068.267626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.267626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.067626 (E_RNA) where: Base-Base interactions energy: -642.168 where: short stacking energy: -278.378 Base-Backbone interact. energy: 0.883 local terms energy: -293.782782 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -889.953818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.953818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.953818 (E_RNA) where: Base-Base interactions energy: -482.103 where: short stacking energy: -227.348 Base-Backbone interact. energy: 0.388 local terms energy: -273.238658 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -903.894142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.894142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.894142 (E_RNA) where: Base-Base interactions energy: -515.495 where: short stacking energy: -220.224 Base-Backbone interact. energy: -2.363 local terms energy: -260.036776 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -126.000 (S_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: 337 Temperature: 1.350000 Total energy: -851.880589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.880589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.480589 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -198.226 Base-Backbone interact. energy: 0.502 local terms energy: -268.329329 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1442.163040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.163040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.963040 (E_RNA) where: Base-Base interactions energy: -895.330 where: short stacking energy: -383.704 Base-Backbone interact. energy: -0.525 local terms energy: -413.108070 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -90.464 flat angles P-C4'-P energy: -67.930 tors. eta vs tors. theta energy: -112.706 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1356.445668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.445668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.445668 (E_RNA) where: Base-Base interactions energy: -843.254 where: short stacking energy: -381.892 Base-Backbone interact. energy: -0.405 local terms energy: -377.786302 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1263.898645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.898645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.698645 (E_RNA) where: Base-Base interactions energy: -780.934 where: short stacking energy: -337.830 Base-Backbone interact. energy: -0.095 local terms energy: -349.669136 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -96.227 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1282.031876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.031876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.231876 (E_RNA) where: Base-Base interactions energy: -805.886 where: short stacking energy: -341.991 Base-Backbone interact. energy: 3.344 local terms energy: -342.689456 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1183.582693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.582693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.382693 (E_RNA) where: Base-Base interactions energy: -708.414 where: short stacking energy: -317.305 Base-Backbone interact. energy: 1.438 local terms energy: -343.407329 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -93.411 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1091.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.111527 (E_RNA) where: Base-Base interactions energy: -618.389 where: short stacking energy: -265.425 Base-Backbone interact. energy: 0.308 local terms energy: -338.030700 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1080.667882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.667882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.067882 (E_RNA) where: Base-Base interactions energy: -643.907 where: short stacking energy: -274.199 Base-Backbone interact. energy: -0.773 local terms energy: -306.388295 where: bonds (distance) C4'-P energy: -68.684 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -909.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.279298 (E_RNA) where: Base-Base interactions energy: -492.382 where: short stacking energy: -219.609 Base-Backbone interact. energy: -1.090 local terms energy: -280.807997 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -850.553319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.553319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.153319 (E_RNA) where: Base-Base interactions energy: -456.045 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.402 local terms energy: -262.706665 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -859.565223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.565223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.165223 (E_RNA) where: Base-Base interactions energy: -483.444 where: short stacking energy: -189.264 Base-Backbone interact. energy: -1.208 local terms energy: -243.514016 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1431.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.528202 (E_RNA) where: Base-Base interactions energy: -906.649 where: short stacking energy: -382.568 Base-Backbone interact. energy: -2.465 local terms energy: -385.413484 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -58.298 tors. eta vs tors. theta energy: -105.498 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1363.580752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.580752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.380752 (E_RNA) where: Base-Base interactions energy: -856.727 where: short stacking energy: -379.040 Base-Backbone interact. energy: -0.812 local terms energy: -372.840932 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -105.213 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1254.220170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.220170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.020170 (E_RNA) where: Base-Base interactions energy: -759.666 where: short stacking energy: -335.431 Base-Backbone interact. energy: 0.979 local terms energy: -362.333099 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -85.706 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1298.744370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.744370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.344370 (E_RNA) where: Base-Base interactions energy: -807.657 where: short stacking energy: -315.112 Base-Backbone interact. energy: -3.271 local terms energy: -356.416076 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -85.442 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1168.928952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.928952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.728952 (E_RNA) where: Base-Base interactions energy: -693.099 where: short stacking energy: -291.583 Base-Backbone interact. energy: -1.374 local terms energy: -341.256076 where: bonds (distance) C4'-P energy: -72.258 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1133.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.677701 (E_RNA) where: Base-Base interactions energy: -695.626 where: short stacking energy: -309.884 Base-Backbone interact. energy: -0.305 local terms energy: -302.746333 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1051.847393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.847393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.047393 (E_RNA) where: Base-Base interactions energy: -610.659 where: short stacking energy: -262.487 Base-Backbone interact. energy: -1.498 local terms energy: -302.891001 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -74.342 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -925.958763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.958763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.758763 (E_RNA) where: Base-Base interactions energy: -520.847 where: short stacking energy: -230.875 Base-Backbone interact. energy: 2.198 local terms energy: -274.109383 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -878.699340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.699340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.699340 (E_RNA) where: Base-Base interactions energy: -484.360 where: short stacking energy: -211.293 Base-Backbone interact. energy: 0.329 local terms energy: -259.668230 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: -135.000 (S_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: 339 Temperature: 1.350000 Total energy: -865.815288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.815288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.615288 (E_RNA) where: Base-Base interactions energy: -449.073 where: short stacking energy: -187.613 Base-Backbone interact. energy: -0.116 local terms energy: -283.425751 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -69.900 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1410.306510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.306510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.306510 (E_RNA) where: Base-Base interactions energy: -898.498 where: short stacking energy: -383.980 Base-Backbone interact. energy: 0.046 local terms energy: -376.854961 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -86.797 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -106.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1331.062311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.062311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.262311 (E_RNA) where: Base-Base interactions energy: -826.841 where: short stacking energy: -354.226 Base-Backbone interact. energy: -0.617 local terms energy: -366.803746 where: bonds (distance) C4'-P energy: -64.089 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -62.397 tors. eta vs tors. theta energy: -96.211 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1319.148502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.148502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.348502 (E_RNA) where: Base-Base interactions energy: -829.970 where: short stacking energy: -338.664 Base-Backbone interact. energy: 0.476 local terms energy: -352.854016 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -88.751 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -85.673 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1239.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.544189 (E_RNA) where: Base-Base interactions energy: -744.699 where: short stacking energy: -347.011 Base-Backbone interact. energy: -1.012 local terms energy: -356.833010 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -100.532 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1225.848273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.848273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.648273 (E_RNA) where: Base-Base interactions energy: -745.841 where: short stacking energy: -314.818 Base-Backbone interact. energy: -0.822 local terms energy: -345.985323 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -91.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1141.541430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.541430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.541430 (E_RNA) where: Base-Base interactions energy: -694.089 where: short stacking energy: -291.469 Base-Backbone interact. energy: -0.690 local terms energy: -311.762095 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -80.750 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1068.670894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.670894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.870894 (E_RNA) where: Base-Base interactions energy: -625.435 where: short stacking energy: -272.066 Base-Backbone interact. energy: -1.454 local terms energy: -304.981971 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -75.664 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -68.783 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -897.044356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.044356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.244356 (E_RNA) where: Base-Base interactions energy: -468.571 where: short stacking energy: -218.901 Base-Backbone interact. energy: 0.279 local terms energy: -291.952461 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -871.408181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.408181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.208181 (E_RNA) where: Base-Base interactions energy: -466.778 where: short stacking energy: -213.024 Base-Backbone interact. energy: -2.091 local terms energy: -269.339587 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -848.873751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.873751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.673751 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -199.603 Base-Backbone interact. energy: -1.250 local terms energy: -275.068240 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1433.381106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.381106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.381106 (E_RNA) where: Base-Base interactions energy: -897.471 where: short stacking energy: -381.401 Base-Backbone interact. energy: -0.407 local terms energy: -400.502765 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -74.745 flat angles C4'-P-C4' energy: -89.241 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -106.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1329.061333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.061333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.861333 (E_RNA) where: Base-Base interactions energy: -819.943 where: short stacking energy: -345.513 Base-Backbone interact. energy: -1.916 local terms energy: -374.002579 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -101.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1359.915718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.915718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.915718 (E_RNA) where: Base-Base interactions energy: -869.403 where: short stacking energy: -354.146 Base-Backbone interact. energy: 2.770 local terms energy: -358.282675 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1265.032697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.032697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.032697 (E_RNA) where: Base-Base interactions energy: -774.088 where: short stacking energy: -349.367 Base-Backbone interact. energy: -2.993 local terms energy: -352.951694 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -75.584 flat angles P-C4'-P energy: -57.203 tors. eta vs tors. theta energy: -102.474 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1209.769066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.769066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.569066 (E_RNA) where: Base-Base interactions energy: -740.875 where: short stacking energy: -322.026 Base-Backbone interact. energy: 3.446 local terms energy: -339.140163 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -85.873 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1175.595981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.595981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.995981 (E_RNA) where: Base-Base interactions energy: -711.072 where: short stacking energy: -315.010 Base-Backbone interact. energy: 2.968 local terms energy: -337.891893 where: bonds (distance) C4'-P energy: -67.030 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -81.814 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1050.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.769103 (E_RNA) where: Base-Base interactions energy: -596.289 where: short stacking energy: -270.029 Base-Backbone interact. energy: -0.771 local terms energy: -321.709469 where: bonds (distance) C4'-P energy: -69.535 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -917.645906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.645906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.845906 (E_RNA) where: Base-Base interactions energy: -491.694 where: short stacking energy: -226.780 Base-Backbone interact. energy: -3.468 local terms energy: -285.683614 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -848.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.484777 (E_RNA) where: Base-Base interactions energy: -458.517 where: short stacking energy: -204.023 Base-Backbone interact. energy: -1.936 local terms energy: -255.031338 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -841.969200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.969200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.569200 (E_RNA) where: Base-Base interactions energy: -454.649 where: short stacking energy: -189.680 Base-Backbone interact. energy: -1.306 local terms energy: -254.614662 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1440.092326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.092326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.892326 (E_RNA) where: Base-Base interactions energy: -913.480 where: short stacking energy: -380.145 Base-Backbone interact. energy: 0.934 local terms energy: -394.346182 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -112.055 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1372.629910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.629910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.629910 (E_RNA) where: Base-Base interactions energy: -857.589 where: short stacking energy: -383.137 Base-Backbone interact. energy: 0.288 local terms energy: -380.329377 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -68.256 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -109.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1362.975610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.975610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.775610 (E_RNA) where: Base-Base interactions energy: -856.851 where: short stacking energy: -362.141 Base-Backbone interact. energy: -1.247 local terms energy: -371.677078 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -100.359 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1228.442368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.442368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.642368 (E_RNA) where: Base-Base interactions energy: -735.900 where: short stacking energy: -330.657 Base-Backbone interact. energy: -1.654 local terms energy: -354.088479 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -98.564 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1216.875181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.875181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.075181 (E_RNA) where: Base-Base interactions energy: -746.287 where: short stacking energy: -320.312 Base-Backbone interact. energy: -0.950 local terms energy: -332.838245 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1142.496110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.496110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.296110 (E_RNA) where: Base-Base interactions energy: -686.569 where: short stacking energy: -302.668 Base-Backbone interact. energy: -1.278 local terms energy: -321.449177 where: bonds (distance) C4'-P energy: -64.167 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -83.513 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1031.796265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.796265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.996265 (E_RNA) where: Base-Base interactions energy: -587.363 where: short stacking energy: -246.501 Base-Backbone interact. energy: -2.172 local terms energy: -305.461206 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -958.941714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.941714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.541714 (E_RNA) where: Base-Base interactions energy: -537.324 where: short stacking energy: -223.864 Base-Backbone interact. energy: -1.531 local terms energy: -288.686429 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -899.698945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.698945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.898945 (E_RNA) where: Base-Base interactions energy: -483.732 where: short stacking energy: -225.472 Base-Backbone interact. energy: -0.174 local terms energy: -287.992816 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -835.044260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.044260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.844260 (E_RNA) where: Base-Base interactions energy: -471.993 where: short stacking energy: -209.395 Base-Backbone interact. energy: 0.047 local terms energy: -238.898190 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1431.560818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.560818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.760818 (E_RNA) where: Base-Base interactions energy: -903.308 where: short stacking energy: -387.989 Base-Backbone interact. energy: -3.036 local terms energy: -388.416334 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -80.989 flat angles C4'-P-C4' energy: -79.152 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -107.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1380.939056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.939056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.939056 (E_RNA) where: Base-Base interactions energy: -851.493 where: short stacking energy: -369.488 Base-Backbone interact. energy: 0.039 local terms energy: -394.484734 where: bonds (distance) C4'-P energy: -80.640 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -104.236 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1353.981925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.981925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.981925 (E_RNA) where: Base-Base interactions energy: -854.311 where: short stacking energy: -341.385 Base-Backbone interact. energy: 0.419 local terms energy: -365.090171 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1238.255544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.255544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.255544 (E_RNA) where: Base-Base interactions energy: -751.907 where: short stacking energy: -335.448 Base-Backbone interact. energy: -0.722 local terms energy: -350.627058 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -98.098 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1238.480786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.480786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.680786 (E_RNA) where: Base-Base interactions energy: -735.402 where: short stacking energy: -342.569 Base-Backbone interact. energy: 0.490 local terms energy: -366.768320 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -79.976 flat angles P-C4'-P energy: -58.715 tors. eta vs tors. theta energy: -104.405 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1144.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.131081 (E_RNA) where: Base-Base interactions energy: -674.510 where: short stacking energy: -277.951 Base-Backbone interact. energy: -0.022 local terms energy: -333.599290 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -67.959 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -82.007 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1036.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.898436 (E_RNA) where: Base-Base interactions energy: -602.537 where: short stacking energy: -257.325 Base-Backbone interact. energy: -2.594 local terms energy: -297.767562 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -946.939767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.939767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.339767 (E_RNA) where: Base-Base interactions energy: -534.137 where: short stacking energy: -229.948 Base-Backbone interact. energy: -0.318 local terms energy: -282.884946 where: bonds (distance) C4'-P energy: -63.340 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -887.651136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.651136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.451136 (E_RNA) where: Base-Base interactions energy: -483.315 where: short stacking energy: -219.575 Base-Backbone interact. energy: -0.474 local terms energy: -270.661543 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -818.873722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.873722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.073722 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -196.623 Base-Backbone interact. energy: -1.746 local terms energy: -245.290521 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1421.798095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.798095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.998095 (E_RNA) where: Base-Base interactions energy: -891.034 where: short stacking energy: -372.562 Base-Backbone interact. energy: -1.536 local terms energy: -392.428091 where: bonds (distance) C4'-P energy: -67.031 bonds (distance) P-C4' energy: -73.400 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -110.152 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1346.248746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.248746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.248746 (E_RNA) where: Base-Base interactions energy: -822.734 where: short stacking energy: -360.687 Base-Backbone interact. energy: -0.909 local terms energy: -387.605748 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -73.989 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -104.719 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1361.883598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.883598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.883598 (E_RNA) where: Base-Base interactions energy: -848.673 where: short stacking energy: -338.967 Base-Backbone interact. energy: -3.628 local terms energy: -374.582928 where: bonds (distance) C4'-P energy: -74.907 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -102.504 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1260.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.807683 (E_RNA) where: Base-Base interactions energy: -765.732 where: short stacking energy: -341.888 Base-Backbone interact. energy: -1.280 local terms energy: -356.795838 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -80.274 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -99.094 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1143.656173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.656173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.456173 (E_RNA) where: Base-Base interactions energy: -684.691 where: short stacking energy: -298.387 Base-Backbone interact. energy: -0.391 local terms energy: -325.373753 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -76.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1141.699588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.499588 (E_RNA) where: Base-Base interactions energy: -672.419 where: short stacking energy: -279.333 Base-Backbone interact. energy: 1.928 local terms energy: -338.008301 where: bonds (distance) C4'-P energy: -73.586 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1007.712022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.712022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.912022 (E_RNA) where: Base-Base interactions energy: -598.950 where: short stacking energy: -239.227 Base-Backbone interact. energy: -2.582 local terms energy: -269.379178 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -951.367681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.367681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.567681 (E_RNA) where: Base-Base interactions energy: -525.687 where: short stacking energy: -254.535 Base-Backbone interact. energy: -0.555 local terms energy: -297.325842 where: bonds (distance) C4'-P energy: -67.862 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -69.382 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -850.932928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.932928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.332928 (E_RNA) where: Base-Base interactions energy: -469.665 where: short stacking energy: -211.823 Base-Backbone interact. energy: 4.687 local terms energy: -256.355374 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -821.610883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.610883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.210883 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -193.043 Base-Backbone interact. energy: 0.053 local terms energy: -254.410671 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1424.338838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.338838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.538838 (E_RNA) where: Base-Base interactions energy: -897.348 where: short stacking energy: -370.132 Base-Backbone interact. energy: -2.130 local terms energy: -388.060761 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -74.392 flat angles C4'-P-C4' energy: -86.678 flat angles P-C4'-P energy: -63.169 tors. eta vs tors. theta energy: -105.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1359.246534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.046534 (E_RNA) where: Base-Base interactions energy: -847.330 where: short stacking energy: -337.185 Base-Backbone interact. energy: -1.317 local terms energy: -377.399465 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -75.981 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -100.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1320.657993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.657993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.457993 (E_RNA) where: Base-Base interactions energy: -805.283 where: short stacking energy: -339.712 Base-Backbone interact. energy: -0.120 local terms energy: -382.055394 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -102.571 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1257.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.360217 (E_RNA) where: Base-Base interactions energy: -765.558 where: short stacking energy: -325.117 Base-Backbone interact. energy: -1.436 local terms energy: -353.366294 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -78.649 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -85.478 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1134.398157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.398157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.198157 (E_RNA) where: Base-Base interactions energy: -677.365 where: short stacking energy: -299.838 Base-Backbone interact. energy: 0.910 local terms energy: -324.743635 where: bonds (distance) C4'-P energy: -67.783 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -82.165 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1164.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.187762 (E_RNA) where: Base-Base interactions energy: -702.593 where: short stacking energy: -317.982 Base-Backbone interact. energy: 1.404 local terms energy: -326.999004 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -91.027 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1019.909803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.909803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.109803 (E_RNA) where: Base-Base interactions energy: -586.914 where: short stacking energy: -251.733 Base-Backbone interact. energy: 0.762 local terms energy: -296.957480 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -934.377467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.377467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.577467 (E_RNA) where: Base-Base interactions energy: -539.223 where: short stacking energy: -258.796 Base-Backbone interact. energy: 2.246 local terms energy: -269.600556 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -857.841624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.841624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.041624 (E_RNA) where: Base-Base interactions energy: -480.998 where: short stacking energy: -210.515 Base-Backbone interact. energy: -1.901 local terms energy: -247.142789 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -845.232905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.232905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.232905 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -191.618 Base-Backbone interact. energy: -2.836 local terms energy: -253.939336 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1375.719442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.719442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.919442 (E_RNA) where: Base-Base interactions energy: -843.343 where: short stacking energy: -349.335 Base-Backbone interact. energy: -0.248 local terms energy: -395.328237 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -79.841 flat angles C4'-P-C4' energy: -86.841 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -95.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1379.554688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.554688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.554688 (E_RNA) where: Base-Base interactions energy: -865.477 where: short stacking energy: -369.630 Base-Backbone interact. energy: -1.719 local terms energy: -377.358980 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -103.330 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1329.450324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.450324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.650324 (E_RNA) where: Base-Base interactions energy: -829.293 where: short stacking energy: -350.935 Base-Backbone interact. energy: -2.216 local terms energy: -361.141568 where: bonds (distance) C4'-P energy: -65.356 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -104.073 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1246.201782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.201782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.201782 (E_RNA) where: Base-Base interactions energy: -749.035 where: short stacking energy: -329.650 Base-Backbone interact. energy: -1.150 local terms energy: -361.017034 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -82.998 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -89.603 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1205.485998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.485998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.485998 (E_RNA) where: Base-Base interactions energy: -741.009 where: short stacking energy: -306.637 Base-Backbone interact. energy: -0.304 local terms energy: -329.172833 where: bonds (distance) C4'-P energy: -73.794 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1110.516187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.516187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.516187 (E_RNA) where: Base-Base interactions energy: -656.896 where: short stacking energy: -285.076 Base-Backbone interact. energy: -0.387 local terms energy: -318.233363 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -992.472824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.472824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.472824 (E_RNA) where: Base-Base interactions energy: -580.929 where: short stacking energy: -255.668 Base-Backbone interact. energy: -2.665 local terms energy: -273.878889 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -905.631770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.631770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.831770 (E_RNA) where: Base-Base interactions energy: -506.204 where: short stacking energy: -223.910 Base-Backbone interact. energy: -2.765 local terms energy: -268.862401 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -887.641774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.641774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.441774 (E_RNA) where: Base-Base interactions energy: -485.566 where: short stacking energy: -214.887 Base-Backbone interact. energy: -0.799 local terms energy: -268.077007 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -846.727668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.727668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.527668 (E_RNA) where: Base-Base interactions energy: -455.909 where: short stacking energy: -174.895 Base-Backbone interact. energy: 4.024 local terms energy: -261.643314 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1386.691532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.691532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.491532 (E_RNA) where: Base-Base interactions energy: -867.763 where: short stacking energy: -355.142 Base-Backbone interact. energy: -3.077 local terms energy: -382.651661 where: bonds (distance) C4'-P energy: -80.710 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -81.916 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1403.697523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.697523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.897523 (E_RNA) where: Base-Base interactions energy: -878.678 where: short stacking energy: -385.805 Base-Backbone interact. energy: -1.213 local terms energy: -387.006306 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -77.919 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -105.345 Dist. restrs. and SS energy: -136.800 (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: 347 Temperature: 1.000000 Total energy: -1305.590231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.590231 (E_RNA) where: Base-Base interactions energy: -834.598 where: short stacking energy: -343.930 Base-Backbone interact. energy: -1.141 local terms energy: -334.850589 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1245.173783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.173783 (E_RNA) where: Base-Base interactions energy: -765.951 where: short stacking energy: -344.018 Base-Backbone interact. energy: 2.349 local terms energy: -346.571745 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -82.134 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -97.776 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1238.142094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.142094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.342094 (E_RNA) where: Base-Base interactions energy: -746.235 where: short stacking energy: -334.898 Base-Backbone interact. energy: 1.141 local terms energy: -356.248699 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -55.166 tors. eta vs tors. theta energy: -99.437 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1150.712699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.712699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.712699 (E_RNA) where: Base-Base interactions energy: -697.717 where: short stacking energy: -298.358 Base-Backbone interact. energy: -3.089 local terms energy: -314.906744 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -955.905296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.905296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.705296 (E_RNA) where: Base-Base interactions energy: -544.395 where: short stacking energy: -232.843 Base-Backbone interact. energy: 0.719 local terms energy: -279.028534 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -73.571 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -907.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.332671 (E_RNA) where: Base-Base interactions energy: -492.667 where: short stacking energy: -207.737 Base-Backbone interact. energy: -0.631 local terms energy: -279.033938 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -74.795 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -907.057244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.057244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.857244 (E_RNA) where: Base-Base interactions energy: -498.011 where: short stacking energy: -232.631 Base-Backbone interact. energy: -2.562 local terms energy: -273.284464 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -810.587323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.587323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.587323 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -189.797 Base-Backbone interact. energy: 7.119 local terms energy: -239.974494 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1427.407940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.407940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.607940 (E_RNA) where: Base-Base interactions energy: -898.473 where: short stacking energy: -372.017 Base-Backbone interact. energy: -2.816 local terms energy: -389.319108 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -80.442 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -107.460 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1359.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.473839 (E_RNA) where: Base-Base interactions energy: -834.421 where: short stacking energy: -340.411 Base-Backbone interact. energy: -2.420 local terms energy: -387.632797 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -71.702 flat angles C4'-P-C4' energy: -87.456 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -95.332 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1312.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.085178 (E_RNA) where: Base-Base interactions energy: -809.855 where: short stacking energy: -348.619 Base-Backbone interact. energy: -0.848 local terms energy: -365.382576 where: bonds (distance) C4'-P energy: -74.310 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -92.359 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1238.975831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.975831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.175831 (E_RNA) where: Base-Base interactions energy: -764.066 where: short stacking energy: -333.933 Base-Backbone interact. energy: -0.913 local terms energy: -337.197110 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -92.912 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1226.938852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.938852 (E_RNA) where: Base-Base interactions energy: -740.235 where: short stacking energy: -312.436 Base-Backbone interact. energy: 1.551 local terms energy: -353.254894 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -93.225 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1145.130725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.130725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.130725 (E_RNA) where: Base-Base interactions energy: -684.504 where: short stacking energy: -293.654 Base-Backbone interact. energy: 1.283 local terms energy: -326.909595 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -72.007 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -908.809473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.809473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.409473 (E_RNA) where: Base-Base interactions energy: -508.033 where: short stacking energy: -219.949 Base-Backbone interact. energy: -0.502 local terms energy: -268.875371 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -970.838604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.838604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.038604 (E_RNA) where: Base-Base interactions energy: -562.553 where: short stacking energy: -234.095 Base-Backbone interact. energy: -0.014 local terms energy: -271.470773 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -849.312826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.312826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.512826 (E_RNA) where: Base-Base interactions energy: -461.013 where: short stacking energy: -193.684 Base-Backbone interact. energy: 5.630 local terms energy: -257.130287 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -826.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.460015 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -197.512 Base-Backbone interact. energy: -0.008 local terms energy: -260.642386 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1438.112832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.112832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.312832 (E_RNA) where: Base-Base interactions energy: -907.596 where: short stacking energy: -377.461 Base-Backbone interact. energy: -1.101 local terms energy: -392.616265 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -88.806 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -108.573 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1341.602968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.602968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.802968 (E_RNA) where: Base-Base interactions energy: -854.729 where: short stacking energy: -345.356 Base-Backbone interact. energy: -0.629 local terms energy: -349.444953 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -53.355 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 1.000000 Total energy: -1316.439601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.439601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.439601 (E_RNA) where: Base-Base interactions energy: -800.538 where: short stacking energy: -352.635 Base-Backbone interact. energy: -1.877 local terms energy: -379.024721 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -87.005 flat angles P-C4'-P energy: -53.755 tors. eta vs tors. theta energy: -101.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1230.261567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.061567 (E_RNA) where: Base-Base interactions energy: -742.470 where: short stacking energy: -322.040 Base-Backbone interact. energy: -1.125 local terms energy: -353.466815 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -101.992 Dist. restrs. and SS energy: -133.200 (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: 349 Temperature: 1.100000 Total energy: -1185.755003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.755003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.955003 (E_RNA) where: Base-Base interactions energy: -716.556 where: short stacking energy: -311.573 Base-Backbone interact. energy: -1.144 local terms energy: -331.255341 where: bonds (distance) C4'-P energy: -75.428 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -74.250 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1132.000159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.000159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.200159 (E_RNA) where: Base-Base interactions energy: -661.245 where: short stacking energy: -303.352 Base-Backbone interact. energy: -0.228 local terms energy: -333.726352 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -99.169 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -898.241478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.241478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.241478 (E_RNA) where: Base-Base interactions energy: -508.158 where: short stacking energy: -222.508 Base-Backbone interact. energy: -1.721 local terms energy: -253.361873 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -63.544 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -978.456010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.456010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.456010 (E_RNA) where: Base-Base interactions energy: -567.668 where: short stacking energy: -249.175 Base-Backbone interact. energy: 0.437 local terms energy: -276.225930 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -72.108 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -840.943559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.943559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.943559 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -213.369 Base-Backbone interact. energy: -0.472 local terms energy: -235.935485 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -857.680510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.680510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.680510 (E_RNA) where: Base-Base interactions energy: -463.220 where: short stacking energy: -194.087 Base-Backbone interact. energy: -1.301 local terms energy: -258.159549 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1436.818620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.818620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.018620 (E_RNA) where: Base-Base interactions energy: -902.188 where: short stacking energy: -386.025 Base-Backbone interact. energy: 2.587 local terms energy: -400.416811 where: bonds (distance) C4'-P energy: -73.192 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -83.571 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -109.900 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1360.734570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.734570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.934570 (E_RNA) where: Base-Base interactions energy: -844.114 where: short stacking energy: -342.139 Base-Backbone interact. energy: -2.206 local terms energy: -377.614137 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -73.821 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -100.022 Dist. restrs. and SS energy: -136.800 (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: 350 Temperature: 1.000000 Total energy: -1318.741138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.741138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.341138 (E_RNA) where: Base-Base interactions energy: -818.212 where: short stacking energy: -359.969 Base-Backbone interact. energy: 1.317 local terms energy: -370.446067 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -99.209 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1234.672306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.672306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.472306 (E_RNA) where: Base-Base interactions energy: -757.165 where: short stacking energy: -326.086 Base-Backbone interact. energy: 2.783 local terms energy: -347.089844 where: bonds (distance) C4'-P energy: -67.380 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -68.282 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -96.941 Dist. restrs. and SS energy: -133.200 (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: 350 Temperature: 1.100000 Total energy: -1197.102094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.102094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.302094 (E_RNA) where: Base-Base interactions energy: -725.360 where: short stacking energy: -322.371 Base-Backbone interact. energy: 1.065 local terms energy: -336.007656 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -79.754 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -88.843 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1135.834256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.834256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.834256 (E_RNA) where: Base-Base interactions energy: -697.942 where: short stacking energy: -305.205 Base-Backbone interact. energy: -2.799 local terms energy: -300.092677 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -67.391 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -999.500822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.500822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.300822 (E_RNA) where: Base-Base interactions energy: -575.884 where: short stacking energy: -260.794 Base-Backbone interact. energy: -0.552 local terms energy: -289.864152 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -922.687620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.687620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.687620 (E_RNA) where: Base-Base interactions energy: -507.854 where: short stacking energy: -226.796 Base-Backbone interact. energy: -1.256 local terms energy: -278.577525 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -67.406 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -861.789478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.789478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.989478 (E_RNA) where: Base-Base interactions energy: -477.010 where: short stacking energy: -220.572 Base-Backbone interact. energy: -1.903 local terms energy: -255.076181 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -845.020445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.020445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.220445 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -183.071 Base-Backbone interact. energy: 0.094 local terms energy: -266.016450 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1417.311262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.311262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.511262 (E_RNA) where: Base-Base interactions energy: -908.434 where: short stacking energy: -375.787 Base-Backbone interact. energy: -1.626 local terms energy: -370.451543 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -88.735 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -102.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1360.202836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.202836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.402836 (E_RNA) where: Base-Base interactions energy: -824.154 where: short stacking energy: -364.523 Base-Backbone interact. energy: -2.970 local terms energy: -396.278973 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -60.838 tors. eta vs tors. theta energy: -116.394 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1308.173668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.173668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.373668 (E_RNA) where: Base-Base interactions energy: -829.381 where: short stacking energy: -353.907 Base-Backbone interact. energy: -0.307 local terms energy: -350.686333 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1216.227572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.227572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.227572 (E_RNA) where: Base-Base interactions energy: -744.346 where: short stacking energy: -329.942 Base-Backbone interact. energy: -0.211 local terms energy: -336.670906 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1212.741258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.741258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.941258 (E_RNA) where: Base-Base interactions energy: -731.344 where: short stacking energy: -317.446 Base-Backbone interact. energy: -0.081 local terms energy: -344.516063 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -92.994 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1128.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.226151 (E_RNA) where: Base-Base interactions energy: -689.569 where: short stacking energy: -303.026 Base-Backbone interact. energy: 1.192 local terms energy: -304.849292 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -999.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.543159 (E_RNA) where: Base-Base interactions energy: -585.548 where: short stacking energy: -246.825 Base-Backbone interact. energy: 2.832 local terms energy: -285.826770 where: bonds (distance) C4'-P energy: -60.305 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -910.912233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.912233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.712233 (E_RNA) where: Base-Base interactions energy: -509.231 where: short stacking energy: -236.711 Base-Backbone interact. energy: -3.303 local terms energy: -265.178757 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -878.770139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.770139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.770139 (E_RNA) where: Base-Base interactions energy: -460.331 where: short stacking energy: -211.486 Base-Backbone interact. energy: -2.535 local terms energy: -280.904316 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: -135.000 (S_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: 351 Temperature: 1.350000 Total energy: -833.165352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.165352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.165352 (E_RNA) where: Base-Base interactions energy: -460.037 where: short stacking energy: -199.083 Base-Backbone interact. energy: 0.801 local terms energy: -247.929093 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1410.117059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.117059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.117059 (E_RNA) where: Base-Base interactions energy: -883.971 where: short stacking energy: -398.526 Base-Backbone interact. energy: -0.165 local terms energy: -390.980903 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -58.658 tors. eta vs tors. theta energy: -106.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1344.116177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.116177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.116177 (E_RNA) where: Base-Base interactions energy: -816.712 where: short stacking energy: -360.654 Base-Backbone interact. energy: -0.163 local terms energy: -392.240889 where: bonds (distance) C4'-P energy: -76.232 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -83.388 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -108.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1341.251560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.251560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.051560 (E_RNA) where: Base-Base interactions energy: -828.597 where: short stacking energy: -353.136 Base-Backbone interact. energy: 0.130 local terms energy: -379.584974 where: bonds (distance) C4'-P energy: -72.660 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -56.093 tors. eta vs tors. theta energy: -107.122 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1234.888637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.888637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.888637 (E_RNA) where: Base-Base interactions energy: -742.153 where: short stacking energy: -338.700 Base-Backbone interact. energy: -1.586 local terms energy: -356.149395 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -95.466 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1259.377245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.377245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.977245 (E_RNA) where: Base-Base interactions energy: -781.520 where: short stacking energy: -346.808 Base-Backbone interact. energy: -0.924 local terms energy: -345.533249 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -108.743 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1110.575546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.575546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.375546 (E_RNA) where: Base-Base interactions energy: -660.335 where: short stacking energy: -278.402 Base-Backbone interact. energy: -1.577 local terms energy: -315.463565 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1013.287008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.287008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.287008 (E_RNA) where: Base-Base interactions energy: -592.160 where: short stacking energy: -257.838 Base-Backbone interact. energy: 2.699 local terms energy: -288.826062 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -68.336 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -919.434339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.434339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.434339 (E_RNA) where: Base-Base interactions energy: -495.988 where: short stacking energy: -234.339 Base-Backbone interact. energy: 4.878 local terms energy: -293.323694 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -135.000 (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: 352 Temperature: 1.300000 Total energy: -868.405002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.405002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.605002 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -210.089 Base-Backbone interact. energy: 3.618 local terms energy: -271.048854 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -856.752527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.752527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.152527 (E_RNA) where: Base-Base interactions energy: -454.631 where: short stacking energy: -207.068 Base-Backbone interact. energy: 0.286 local terms energy: -272.806754 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1421.147555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.147555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.347555 (E_RNA) where: Base-Base interactions energy: -884.729 where: short stacking energy: -374.075 Base-Backbone interact. energy: -0.509 local terms energy: -399.109999 where: bonds (distance) C4'-P energy: -65.890 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -87.790 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -108.492 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1364.500891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.500891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.300891 (E_RNA) where: Base-Base interactions energy: -845.933 where: short stacking energy: -345.355 Base-Backbone interact. energy: -1.914 local terms energy: -383.453613 where: bonds (distance) C4'-P energy: -76.600 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -88.291 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -97.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1333.287965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.287965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.287965 (E_RNA) where: Base-Base interactions energy: -821.651 where: short stacking energy: -359.401 Base-Backbone interact. energy: -1.921 local terms energy: -374.716345 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -104.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1252.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.074532 (E_RNA) where: Base-Base interactions energy: -752.880 where: short stacking energy: -327.385 Base-Backbone interact. energy: -2.627 local terms energy: -365.567521 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -77.293 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -95.755 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1241.590214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.590214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.190214 (E_RNA) where: Base-Base interactions energy: -748.745 where: short stacking energy: -323.016 Base-Backbone interact. energy: -1.140 local terms energy: -360.305070 where: bonds (distance) C4'-P energy: -66.181 bonds (distance) P-C4' energy: -70.780 flat angles C4'-P-C4' energy: -82.605 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1158.540713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.540713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.540713 (E_RNA) where: Base-Base interactions energy: -696.819 where: short stacking energy: -308.375 Base-Backbone interact. energy: 0.230 local terms energy: -326.950947 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1010.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.760217 (E_RNA) where: Base-Base interactions energy: -586.040 where: short stacking energy: -255.970 Base-Backbone interact. energy: 2.562 local terms energy: -295.281484 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -906.036211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.036211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.236211 (E_RNA) where: Base-Base interactions energy: -511.209 where: short stacking energy: -237.952 Base-Backbone interact. energy: -0.841 local terms energy: -257.185999 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -847.857643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.857643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.857643 (E_RNA) where: Base-Base interactions energy: -460.144 where: short stacking energy: -206.384 Base-Backbone interact. energy: 0.976 local terms energy: -253.690214 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -825.035373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.035373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.035373 (E_RNA) where: Base-Base interactions energy: -458.711 where: short stacking energy: -207.982 Base-Backbone interact. energy: 2.690 local terms energy: -234.014598 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1423.403761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.403761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.203761 (E_RNA) where: Base-Base interactions energy: -899.345 where: short stacking energy: -386.059 Base-Backbone interact. energy: 0.510 local terms energy: -391.368558 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -57.614 tors. eta vs tors. theta energy: -109.703 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1353.805256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.805256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.805256 (E_RNA) where: Base-Base interactions energy: -818.503 where: short stacking energy: -359.156 Base-Backbone interact. energy: -0.929 local terms energy: -399.374084 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -77.889 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -102.638 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1341.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.368602 (E_RNA) where: Base-Base interactions energy: -834.034 where: short stacking energy: -360.305 Base-Backbone interact. energy: -3.197 local terms energy: -367.137559 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -104.725 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1240.113649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.113649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.313649 (E_RNA) where: Base-Base interactions energy: -745.322 where: short stacking energy: -322.415 Base-Backbone interact. energy: -0.522 local terms energy: -357.469207 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -53.273 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1251.209382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.209382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.209382 (E_RNA) where: Base-Base interactions energy: -766.400 where: short stacking energy: -334.397 Base-Backbone interact. energy: -0.373 local terms energy: -349.436587 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1143.085704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.085704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.085704 (E_RNA) where: Base-Base interactions energy: -678.589 where: short stacking energy: -299.331 Base-Backbone interact. energy: -1.546 local terms energy: -327.950211 where: bonds (distance) C4'-P energy: -66.406 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -80.113 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1016.920124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.920124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.520124 (E_RNA) where: Base-Base interactions energy: -592.916 where: short stacking energy: -253.299 Base-Backbone interact. energy: -1.073 local terms energy: -291.531096 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -885.852626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.852626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.652626 (E_RNA) where: Base-Base interactions energy: -485.090 where: short stacking energy: -206.250 Base-Backbone interact. energy: -0.912 local terms energy: -266.650103 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -849.360457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.360457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.560457 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -196.143 Base-Backbone interact. energy: -0.420 local terms energy: -260.610746 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -833.480355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.480355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.080355 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -167.547 Base-Backbone interact. energy: -1.319 local terms energy: -257.399847 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1430.505766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.505766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.505766 (E_RNA) where: Base-Base interactions energy: -908.743 where: short stacking energy: -368.282 Base-Backbone interact. energy: -0.682 local terms energy: -386.080977 where: bonds (distance) C4'-P energy: -73.813 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -107.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1358.677366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.677366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.877366 (E_RNA) where: Base-Base interactions energy: -833.937 where: short stacking energy: -365.015 Base-Backbone interact. energy: -1.009 local terms energy: -386.931620 where: bonds (distance) C4'-P energy: -74.639 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -106.894 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1345.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.762590 (E_RNA) where: Base-Base interactions energy: -840.302 where: short stacking energy: -376.513 Base-Backbone interact. energy: 0.224 local terms energy: -368.685341 where: bonds (distance) C4'-P energy: -75.751 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -77.076 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -102.087 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1238.271654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.271654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.071654 (E_RNA) where: Base-Base interactions energy: -779.714 where: short stacking energy: -328.529 Base-Backbone interact. energy: -1.632 local terms energy: -323.726383 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -86.983 Dist. restrs. and SS energy: -133.200 (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: 355 Temperature: 1.100000 Total energy: -1174.207846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.207846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.207846 (E_RNA) where: Base-Base interactions energy: -708.634 where: short stacking energy: -330.956 Base-Backbone interact. energy: 0.189 local terms energy: -330.762876 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -68.420 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -88.850 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1110.481954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.481954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.281954 (E_RNA) where: Base-Base interactions energy: -668.692 where: short stacking energy: -288.631 Base-Backbone interact. energy: -2.598 local terms energy: -305.992533 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -81.315 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1001.978754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.978754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.578754 (E_RNA) where: Base-Base interactions energy: -588.098 where: short stacking energy: -242.304 Base-Backbone interact. energy: -1.292 local terms energy: -281.188580 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -905.234108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.234108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.034108 (E_RNA) where: Base-Base interactions energy: -506.471 where: short stacking energy: -203.949 Base-Backbone interact. energy: -0.673 local terms energy: -264.890010 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -837.459803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.459803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.659803 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -188.261 Base-Backbone interact. energy: -0.117 local terms energy: -255.699000 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -825.674737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.674737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.074737 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -204.281 Base-Backbone interact. energy: -1.383 local terms energy: -243.001080 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1434.674271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.674271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.874271 (E_RNA) where: Base-Base interactions energy: -906.285 where: short stacking energy: -375.530 Base-Backbone interact. energy: -1.653 local terms energy: -389.936440 where: bonds (distance) C4'-P energy: -74.649 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -84.915 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1357.727520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.727520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.927520 (E_RNA) where: Base-Base interactions energy: -837.688 where: short stacking energy: -359.003 Base-Backbone interact. energy: -3.877 local terms energy: -379.362971 where: bonds (distance) C4'-P energy: -74.488 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -107.621 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1315.830309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.830309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.030309 (E_RNA) where: Base-Base interactions energy: -827.671 where: short stacking energy: -357.045 Base-Backbone interact. energy: 0.490 local terms energy: -351.848823 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -51.246 tors. eta vs tors. theta energy: -96.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1252.304081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.304081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.304081 (E_RNA) where: Base-Base interactions energy: -769.087 where: short stacking energy: -317.582 Base-Backbone interact. energy: -0.548 local terms energy: -347.668798 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1224.406520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.206520 (E_RNA) where: Base-Base interactions energy: -740.012 where: short stacking energy: -326.363 Base-Backbone interact. energy: -0.745 local terms energy: -350.449236 where: bonds (distance) C4'-P energy: -65.731 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -74.288 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1123.977547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.977547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.977547 (E_RNA) where: Base-Base interactions energy: -666.819 where: short stacking energy: -299.031 Base-Backbone interact. energy: 0.911 local terms energy: -323.069105 where: bonds (distance) C4'-P energy: -68.422 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -998.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.928829 (E_RNA) where: Base-Base interactions energy: -574.229 where: short stacking energy: -250.008 Base-Backbone interact. energy: -2.195 local terms energy: -285.505077 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -920.199928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.199928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.199928 (E_RNA) where: Base-Base interactions energy: -508.089 where: short stacking energy: -229.099 Base-Backbone interact. energy: 0.718 local terms energy: -277.828643 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -65.843 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -135.000 (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: 356 Temperature: 1.300000 Total energy: -859.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.573247 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.512 local terms energy: -280.890214 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -73.850 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -807.993652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.993652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.993652 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -188.186 Base-Backbone interact. energy: -1.881 local terms energy: -237.471019 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1421.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.725347 (E_RNA) where: Base-Base interactions energy: -896.582 where: short stacking energy: -374.712 Base-Backbone interact. energy: -1.510 local terms energy: -386.632506 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -85.092 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -107.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1330.642776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.642776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.642776 (E_RNA) where: Base-Base interactions energy: -827.071 where: short stacking energy: -348.924 Base-Backbone interact. energy: 1.012 local terms energy: -369.583760 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -102.938 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1279.891889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.891889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.891889 (E_RNA) where: Base-Base interactions energy: -799.316 where: short stacking energy: -338.843 Base-Backbone interact. energy: -2.483 local terms energy: -343.093124 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -68.802 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1237.017385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.017385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.817385 (E_RNA) where: Base-Base interactions energy: -745.000 where: short stacking energy: -331.549 Base-Backbone interact. energy: -1.986 local terms energy: -356.831335 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: -133.200 (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: 357 Temperature: 1.100000 Total energy: -1190.877767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.877767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.877767 (E_RNA) where: Base-Base interactions energy: -729.286 where: short stacking energy: -311.509 Base-Backbone interact. energy: -1.280 local terms energy: -325.311725 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -71.677 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -88.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1112.027277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.027277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.427277 (E_RNA) where: Base-Base interactions energy: -658.592 where: short stacking energy: -294.978 Base-Backbone interact. energy: 0.758 local terms energy: -324.593629 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -83.852 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -999.067269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.067269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.267269 (E_RNA) where: Base-Base interactions energy: -541.927 where: short stacking energy: -242.136 Base-Backbone interact. energy: -1.592 local terms energy: -318.748647 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -72.674 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -884.989113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.989113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.189113 (E_RNA) where: Base-Base interactions energy: -477.471 where: short stacking energy: -221.248 Base-Backbone interact. energy: -0.689 local terms energy: -270.028588 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -896.435272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.435272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.035272 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -206.027 Base-Backbone interact. energy: -2.879 local terms energy: -277.388788 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -76.393 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -846.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.830988 (E_RNA) where: Base-Base interactions energy: -450.676 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.609 local terms energy: -260.545744 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1420.835312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.835312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.835312 (E_RNA) where: Base-Base interactions energy: -889.302 where: short stacking energy: -378.327 Base-Backbone interact. energy: -3.233 local terms energy: -393.300425 where: bonds (distance) C4'-P energy: -78.105 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -108.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1342.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.058299 (E_RNA) where: Base-Base interactions energy: -831.436 where: short stacking energy: -351.340 Base-Backbone interact. energy: -1.244 local terms energy: -373.378187 where: bonds (distance) C4'-P energy: -72.706 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -99.807 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1321.354967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.354967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.554967 (E_RNA) where: Base-Base interactions energy: -796.451 where: short stacking energy: -363.438 Base-Backbone interact. energy: -1.133 local terms energy: -386.970633 where: bonds (distance) C4'-P energy: -81.952 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -107.011 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1251.352015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.352015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.552015 (E_RNA) where: Base-Base interactions energy: -760.657 where: short stacking energy: -320.358 Base-Backbone interact. energy: -1.188 local terms energy: -352.706289 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1211.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.381895 (E_RNA) where: Base-Base interactions energy: -746.931 where: short stacking energy: -314.889 Base-Backbone interact. energy: 1.073 local terms energy: -334.524044 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -71.478 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -87.796 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1118.347586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.347586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.947586 (E_RNA) where: Base-Base interactions energy: -674.076 where: short stacking energy: -283.725 Base-Backbone interact. energy: -1.173 local terms energy: -311.698986 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: -131.400 (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: 358 Temperature: 1.200000 Total energy: -998.351496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.951496 (E_RNA) where: Base-Base interactions energy: -573.960 where: short stacking energy: -253.401 Base-Backbone interact. energy: -1.459 local terms energy: -291.532147 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -65.049 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -901.240561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.240561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.640561 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -221.400 Base-Backbone interact. energy: 1.002 local terms energy: -267.173608 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -833.422155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.422155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.422155 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -190.377 Base-Backbone interact. energy: -0.583 local terms energy: -266.798127 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -829.610603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.610603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.410603 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -197.422 Base-Backbone interact. energy: -1.833 local terms energy: -254.009284 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1410.309067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.309067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.509067 (E_RNA) where: Base-Base interactions energy: -888.105 where: short stacking energy: -364.516 Base-Backbone interact. energy: 0.081 local terms energy: -385.485213 where: bonds (distance) C4'-P energy: -71.067 bonds (distance) P-C4' energy: -75.447 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -102.832 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1368.024037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.024037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.024037 (E_RNA) where: Base-Base interactions energy: -842.736 where: short stacking energy: -368.447 Base-Backbone interact. energy: -1.322 local terms energy: -388.966654 where: bonds (distance) C4'-P energy: -74.199 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -85.060 flat angles P-C4'-P energy: -55.209 tors. eta vs tors. theta energy: -104.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1290.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.891894 (E_RNA) where: Base-Base interactions energy: -774.943 where: short stacking energy: -338.899 Base-Backbone interact. energy: -1.028 local terms energy: -377.920597 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -60.825 tors. eta vs tors. theta energy: -91.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1286.730281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.730281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.530281 (E_RNA) where: Base-Base interactions energy: -783.909 where: short stacking energy: -345.262 Base-Backbone interact. energy: -0.748 local terms energy: -368.873429 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -105.507 Dist. restrs. and SS energy: -133.200 (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: 359 Temperature: 1.100000 Total energy: -1230.275979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.275979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.075979 (E_RNA) where: Base-Base interactions energy: -744.570 where: short stacking energy: -316.830 Base-Backbone interact. energy: -0.980 local terms energy: -351.525889 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -74.267 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1147.600008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.400008 (E_RNA) where: Base-Base interactions energy: -685.543 where: short stacking energy: -291.386 Base-Backbone interact. energy: -1.134 local terms energy: -336.722850 where: bonds (distance) C4'-P energy: -69.212 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -54.454 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1001.207912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.207912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.207912 (E_RNA) where: Base-Base interactions energy: -576.899 where: short stacking energy: -247.593 Base-Backbone interact. energy: -1.114 local terms energy: -288.195577 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -66.304 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -905.819118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.819118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.819118 (E_RNA) where: Base-Base interactions energy: -510.283 where: short stacking energy: -218.001 Base-Backbone interact. energy: -1.417 local terms energy: -259.119187 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -876.957961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.957961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.757961 (E_RNA) where: Base-Base interactions energy: -459.983 where: short stacking energy: -206.348 Base-Backbone interact. energy: -1.244 local terms energy: -282.530980 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -830.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.266962 (E_RNA) where: Base-Base interactions energy: -470.817 where: short stacking energy: -193.280 Base-Backbone interact. energy: 2.308 local terms energy: -232.758315 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1419.787079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.987079 (E_RNA) where: Base-Base interactions energy: -891.523 where: short stacking energy: -366.523 Base-Backbone interact. energy: -1.535 local terms energy: -389.928794 where: bonds (distance) C4'-P energy: -68.963 bonds (distance) P-C4' energy: -74.251 flat angles C4'-P-C4' energy: -83.427 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -108.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1339.112859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.112859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.312859 (E_RNA) where: Base-Base interactions energy: -823.008 where: short stacking energy: -358.994 Base-Backbone interact. energy: 0.501 local terms energy: -379.805963 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1323.155939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.155939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.155939 (E_RNA) where: Base-Base interactions energy: -829.044 where: short stacking energy: -357.870 Base-Backbone interact. energy: -0.152 local terms energy: -358.959877 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -78.953 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -101.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1247.590188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.590188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.790188 (E_RNA) where: Base-Base interactions energy: -768.679 where: short stacking energy: -309.719 Base-Backbone interact. energy: 1.497 local terms energy: -343.608290 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1244.058072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.058072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.258072 (E_RNA) where: Base-Base interactions energy: -756.949 where: short stacking energy: -314.006 Base-Backbone interact. energy: 0.579 local terms energy: -350.889035 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1161.356505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.356505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.156505 (E_RNA) where: Base-Base interactions energy: -689.125 where: short stacking energy: -289.877 Base-Backbone interact. energy: -1.801 local terms energy: -337.229927 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -88.046 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -992.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.108180 (E_RNA) where: Base-Base interactions energy: -553.826 where: short stacking energy: -231.839 Base-Backbone interact. energy: -0.537 local terms energy: -310.745615 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -72.653 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -887.008162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.008162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.808162 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -219.265 Base-Backbone interact. energy: -2.822 local terms energy: -261.994322 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -861.138845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.138845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.338845 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -190.439 Base-Backbone interact. energy: 2.771 local terms energy: -280.341413 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -72.010 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -845.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.653348 (E_RNA) where: Base-Base interactions energy: -447.862 where: short stacking energy: -188.232 Base-Backbone interact. energy: -1.802 local terms energy: -263.989659 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1419.299846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.499846 (E_RNA) where: Base-Base interactions energy: -907.594 where: short stacking energy: -366.344 Base-Backbone interact. energy: -1.513 local terms energy: -373.392235 where: bonds (distance) C4'-P energy: -74.725 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -106.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1330.335884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.335884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.535884 (E_RNA) where: Base-Base interactions energy: -821.434 where: short stacking energy: -346.667 Base-Backbone interact. energy: 1.969 local terms energy: -374.070365 where: bonds (distance) C4'-P energy: -77.823 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -81.483 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -95.742 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.000000 Total energy: -1312.181163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.181163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.981163 (E_RNA) where: Base-Base interactions energy: -815.392 where: short stacking energy: -357.362 Base-Backbone interact. energy: -1.205 local terms energy: -362.384266 where: bonds (distance) C4'-P energy: -68.153 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -101.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1232.076090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.076090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.076090 (E_RNA) where: Base-Base interactions energy: -758.271 where: short stacking energy: -323.860 Base-Backbone interact. energy: 0.224 local terms energy: -339.028898 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -84.729 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1227.906047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.906047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.706047 (E_RNA) where: Base-Base interactions energy: -768.484 where: short stacking energy: -327.210 Base-Backbone interact. energy: -1.088 local terms energy: -325.133578 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1145.393142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.393142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.793142 (E_RNA) where: Base-Base interactions energy: -692.921 where: short stacking energy: -314.542 Base-Backbone interact. energy: -1.068 local terms energy: -321.804414 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -82.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -987.354541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.354541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.754541 (E_RNA) where: Base-Base interactions energy: -565.211 where: short stacking energy: -241.143 Base-Backbone interact. energy: -1.979 local terms energy: -290.564492 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -889.646082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.646082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.646082 (E_RNA) where: Base-Base interactions energy: -485.839 where: short stacking energy: -217.597 Base-Backbone interact. energy: -0.555 local terms energy: -268.251821 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -66.914 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -869.578632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.578632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.578632 (E_RNA) where: Base-Base interactions energy: -476.016 where: short stacking energy: -192.138 Base-Backbone interact. energy: -2.202 local terms energy: -256.360574 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: -135.000 (S_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: 361 Temperature: 1.350000 Total energy: -846.923246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.923246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.723246 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -206.596 Base-Backbone interact. energy: -1.616 local terms energy: -253.362872 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1420.420270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.420270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.620270 (E_RNA) where: Base-Base interactions energy: -900.008 where: short stacking energy: -369.286 Base-Backbone interact. energy: -3.746 local terms energy: -379.866560 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1344.990904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.990904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.990904 (E_RNA) where: Base-Base interactions energy: -842.938 where: short stacking energy: -370.714 Base-Backbone interact. energy: -1.615 local terms energy: -365.437787 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -80.479 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1355.324263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.324263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.524263 (E_RNA) where: Base-Base interactions energy: -841.526 where: short stacking energy: -383.658 Base-Backbone interact. energy: 0.227 local terms energy: -377.225267 where: bonds (distance) C4'-P energy: -71.166 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -116.295 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1217.779295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.779295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.979295 (E_RNA) where: Base-Base interactions energy: -733.550 where: short stacking energy: -320.522 Base-Backbone interact. energy: 1.948 local terms energy: -349.377490 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1245.157495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.157495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.357495 (E_RNA) where: Base-Base interactions energy: -760.175 where: short stacking energy: -322.629 Base-Backbone interact. energy: -0.876 local terms energy: -347.306205 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -92.482 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1134.456868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.256868 (E_RNA) where: Base-Base interactions energy: -672.033 where: short stacking energy: -291.173 Base-Backbone interact. energy: 0.932 local terms energy: -330.155551 where: bonds (distance) C4'-P energy: -69.342 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -995.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.970721 (E_RNA) where: Base-Base interactions energy: -580.117 where: short stacking energy: -246.649 Base-Backbone interact. energy: 0.226 local terms energy: -281.079986 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -917.846149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.846149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.646149 (E_RNA) where: Base-Base interactions energy: -500.841 where: short stacking energy: -228.436 Base-Backbone interact. energy: -1.911 local terms energy: -281.893722 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -881.457976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.457976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.457976 (E_RNA) where: Base-Base interactions energy: -483.077 where: short stacking energy: -209.821 Base-Backbone interact. energy: 1.595 local terms energy: -264.975881 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -135.000 (S_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: 362 Temperature: 1.350000 Total energy: -835.354478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.354478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.354478 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -194.394 Base-Backbone interact. energy: -2.401 local terms energy: -256.993240 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1410.614533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.614533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.814533 (E_RNA) where: Base-Base interactions energy: -880.044 where: short stacking energy: -379.173 Base-Backbone interact. energy: -1.429 local terms energy: -392.341810 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -79.402 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -107.529 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1341.737892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.737892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.937892 (E_RNA) where: Base-Base interactions energy: -807.606 where: short stacking energy: -346.051 Base-Backbone interact. energy: -0.950 local terms energy: -396.381785 where: bonds (distance) C4'-P energy: -81.252 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -110.983 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1312.422577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.422577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.422577 (E_RNA) where: Base-Base interactions energy: -794.646 where: short stacking energy: -348.255 Base-Backbone interact. energy: -0.777 local terms energy: -382.000137 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -83.054 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -105.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1296.387601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.387601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.387601 (E_RNA) where: Base-Base interactions energy: -805.396 where: short stacking energy: -356.249 Base-Backbone interact. energy: -2.314 local terms energy: -353.677666 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -66.972 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -101.228 Dist. restrs. and SS energy: -135.000 (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: 363 Temperature: 1.100000 Total energy: -1193.302563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.302563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.302563 (E_RNA) where: Base-Base interactions energy: -735.923 where: short stacking energy: -305.725 Base-Backbone interact. energy: 1.485 local terms energy: -323.864644 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1131.251088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.251088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.451088 (E_RNA) where: Base-Base interactions energy: -670.471 where: short stacking energy: -290.003 Base-Backbone interact. energy: -0.784 local terms energy: -323.196404 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -85.968 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -994.324632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.324632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.924632 (E_RNA) where: Base-Base interactions energy: -579.215 where: short stacking energy: -265.253 Base-Backbone interact. energy: -0.907 local terms energy: -282.802321 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -920.291931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.291931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.291931 (E_RNA) where: Base-Base interactions energy: -514.748 where: short stacking energy: -225.597 Base-Backbone interact. energy: -0.786 local terms energy: -269.757851 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -69.249 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -868.886938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.886938 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -202.791 Base-Backbone interact. energy: -1.486 local terms energy: -266.891785 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -72.393 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: -135.000 (S_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: 363 Temperature: 1.350000 Total energy: -837.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.796233 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -195.416 Base-Backbone interact. energy: 6.393 local terms energy: -258.935668 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1420.083714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.083714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.283714 (E_RNA) where: Base-Base interactions energy: -890.983 where: short stacking energy: -380.968 Base-Backbone interact. energy: -2.075 local terms energy: -390.225753 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1362.998806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.998806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.198806 (E_RNA) where: Base-Base interactions energy: -850.662 where: short stacking energy: -370.396 Base-Backbone interact. energy: 1.662 local terms energy: -377.199014 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -82.715 flat angles P-C4'-P energy: -58.690 tors. eta vs tors. theta energy: -108.206 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1323.729253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.729253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.929253 (E_RNA) where: Base-Base interactions energy: -808.786 where: short stacking energy: -331.199 Base-Backbone interact. energy: -1.827 local terms energy: -376.316255 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -76.497 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -101.430 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1297.736237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.936237 (E_RNA) where: Base-Base interactions energy: -803.361 where: short stacking energy: -336.297 Base-Backbone interact. energy: -0.550 local terms energy: -357.025588 where: bonds (distance) C4'-P energy: -72.152 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -100.569 Dist. restrs. and SS energy: -136.800 (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: 364 Temperature: 1.100000 Total energy: -1185.587559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.587559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.587559 (E_RNA) where: Base-Base interactions energy: -727.160 where: short stacking energy: -307.380 Base-Backbone interact. energy: -1.484 local terms energy: -321.944117 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -84.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1143.259959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.259959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.259959 (E_RNA) where: Base-Base interactions energy: -682.084 where: short stacking energy: -294.085 Base-Backbone interact. energy: -0.548 local terms energy: -325.627804 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -71.581 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -934.106443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.106443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.706443 (E_RNA) where: Base-Base interactions energy: -504.357 where: short stacking energy: -246.103 Base-Backbone interact. energy: -0.077 local terms energy: -298.272248 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -992.582686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.582686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.582686 (E_RNA) where: Base-Base interactions energy: -571.646 where: short stacking energy: -233.620 Base-Backbone interact. energy: -2.096 local terms energy: -283.839712 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: -135.000 (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: 364 Temperature: 1.300000 Total energy: -870.382146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.382146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382146 (E_RNA) where: Base-Base interactions energy: -460.766 where: short stacking energy: -187.270 Base-Backbone interact. energy: 0.192 local terms energy: -274.807557 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: -135.000 (S_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: 364 Temperature: 1.350000 Total energy: -851.949630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.949630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549630 (E_RNA) where: Base-Base interactions energy: -468.972 where: short stacking energy: -195.158 Base-Backbone interact. energy: -2.309 local terms energy: -249.267951 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1420.195336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.195336 (E_RNA) where: Base-Base interactions energy: -906.571 where: short stacking energy: -372.078 Base-Backbone interact. energy: 0.647 local terms energy: -379.271000 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -72.323 flat angles C4'-P-C4' energy: -83.058 flat angles P-C4'-P energy: -58.080 tors. eta vs tors. theta energy: -101.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1379.803713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.803713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.803713 (E_RNA) where: Base-Base interactions energy: -850.471 where: short stacking energy: -369.377 Base-Backbone interact. energy: -1.176 local terms energy: -393.157405 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -58.764 tors. eta vs tors. theta energy: -106.552 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1312.509634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.509634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.509634 (E_RNA) where: Base-Base interactions energy: -831.855 where: short stacking energy: -350.169 Base-Backbone interact. energy: -1.115 local terms energy: -353.540035 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -81.807 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1275.385854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.385854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.185854 (E_RNA) where: Base-Base interactions energy: -777.098 where: short stacking energy: -340.561 Base-Backbone interact. energy: 0.066 local terms energy: -365.153968 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1201.835768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.835768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.435768 (E_RNA) where: Base-Base interactions energy: -719.368 where: short stacking energy: -308.901 Base-Backbone interact. energy: 0.719 local terms energy: -351.785932 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -87.841 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1146.877230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.877230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.877230 (E_RNA) where: Base-Base interactions energy: -699.153 where: short stacking energy: -318.204 Base-Backbone interact. energy: 0.819 local terms energy: -313.543486 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -74.334 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -84.232 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -928.545187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.545187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.145187 (E_RNA) where: Base-Base interactions energy: -527.356 where: short stacking energy: -248.546 Base-Backbone interact. energy: 1.753 local terms energy: -271.541740 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -911.857689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.857689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.057689 (E_RNA) where: Base-Base interactions energy: -477.805 where: short stacking energy: -211.577 Base-Backbone interact. energy: 1.177 local terms energy: -298.429751 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -958.192174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.192174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.192174 (E_RNA) where: Base-Base interactions energy: -560.139 where: short stacking energy: -245.850 Base-Backbone interact. energy: 1.271 local terms energy: -264.324220 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: -135.000 (S_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: 365 Temperature: 1.350000 Total energy: -847.915627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.915627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.715627 (E_RNA) where: Base-Base interactions energy: -476.522 where: short stacking energy: -212.299 Base-Backbone interact. energy: -2.101 local terms energy: -236.092274 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1405.900457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.900457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.900457 (E_RNA) where: Base-Base interactions energy: -862.620 where: short stacking energy: -392.742 Base-Backbone interact. energy: -3.379 local terms energy: -404.900542 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -83.567 flat angles P-C4'-P energy: -64.570 tors. eta vs tors. theta energy: -118.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1404.031984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.031984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.031984 (E_RNA) where: Base-Base interactions energy: -896.852 where: short stacking energy: -377.052 Base-Backbone interact. energy: 0.190 local terms energy: -372.369657 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -83.952 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1325.176054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.176054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.976054 (E_RNA) where: Base-Base interactions energy: -814.468 where: short stacking energy: -336.513 Base-Backbone interact. energy: -0.274 local terms energy: -377.233235 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -77.120 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1264.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.898124 (E_RNA) where: Base-Base interactions energy: -752.558 where: short stacking energy: -323.793 Base-Backbone interact. energy: -0.401 local terms energy: -374.939139 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -72.950 flat angles C4'-P-C4' energy: -84.856 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -99.933 Dist. restrs. and SS energy: -136.800 (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: 366 Temperature: 1.100000 Total energy: -1218.401180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.401180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.601180 (E_RNA) where: Base-Base interactions energy: -750.948 where: short stacking energy: -322.272 Base-Backbone interact. energy: -1.856 local terms energy: -328.797005 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -74.864 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -84.733 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1093.115600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.115600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.315600 (E_RNA) where: Base-Base interactions energy: -625.475 where: short stacking energy: -279.984 Base-Backbone interact. energy: -0.687 local terms energy: -330.153707 where: bonds (distance) C4'-P energy: -68.008 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -76.993 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -932.819918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.819918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.819918 (E_RNA) where: Base-Base interactions energy: -511.167 where: short stacking energy: -232.669 Base-Backbone interact. energy: -0.122 local terms energy: -286.531627 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -888.097541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.097541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.497541 (E_RNA) where: Base-Base interactions energy: -487.036 where: short stacking energy: -218.388 Base-Backbone interact. energy: 0.641 local terms energy: -272.103339 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: -129.600 (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: 366 Temperature: 1.300000 Total energy: -967.683978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.683978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.483978 (E_RNA) where: Base-Base interactions energy: -550.740 where: short stacking energy: -237.755 Base-Backbone interact. energy: -1.071 local terms energy: -282.673166 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -849.977682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.977682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.577682 (E_RNA) where: Base-Base interactions energy: -463.899 where: short stacking energy: -207.506 Base-Backbone interact. energy: 4.971 local terms energy: -259.648806 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -78.926 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1379.163390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.163390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.163390 (E_RNA) where: Base-Base interactions energy: -853.525 where: short stacking energy: -374.988 Base-Backbone interact. energy: -2.809 local terms energy: -387.829653 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -104.516 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1395.908651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.908651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.908651 (E_RNA) where: Base-Base interactions energy: -873.449 where: short stacking energy: -344.434 Base-Backbone interact. energy: 0.634 local terms energy: -388.093177 where: bonds (distance) C4'-P energy: -73.446 bonds (distance) P-C4' energy: -80.022 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1302.908290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.908290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.108290 (E_RNA) where: Base-Base interactions energy: -793.913 where: short stacking energy: -345.409 Base-Backbone interact. energy: -0.968 local terms energy: -371.228141 where: bonds (distance) C4'-P energy: -68.115 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -102.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1223.975660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.975660 (E_RNA) where: Base-Base interactions energy: -741.640 where: short stacking energy: -301.208 Base-Backbone interact. energy: -1.701 local terms energy: -345.633875 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -54.445 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1222.901975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.901975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.901975 (E_RNA) where: Base-Base interactions energy: -732.282 where: short stacking energy: -331.527 Base-Backbone interact. energy: -1.910 local terms energy: -353.709838 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -82.424 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -93.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1080.661066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.661066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.861066 (E_RNA) where: Base-Base interactions energy: -649.942 where: short stacking energy: -258.874 Base-Backbone interact. energy: -0.984 local terms energy: -292.934981 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -944.480921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.480921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.080921 (E_RNA) where: Base-Base interactions energy: -530.371 where: short stacking energy: -251.966 Base-Backbone interact. energy: -3.111 local terms energy: -279.599317 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -909.214918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.214918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.214918 (E_RNA) where: Base-Base interactions energy: -504.460 where: short stacking energy: -213.185 Base-Backbone interact. energy: -1.061 local terms energy: -268.693971 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -940.868823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.868823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.068823 (E_RNA) where: Base-Base interactions energy: -536.313 where: short stacking energy: -229.114 Base-Backbone interact. energy: -2.075 local terms energy: -265.679955 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -821.180976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.180976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.780976 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -175.504 Base-Backbone interact. energy: -1.402 local terms energy: -258.065727 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1396.503987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.503987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.503987 (E_RNA) where: Base-Base interactions energy: -893.155 where: short stacking energy: -372.090 Base-Backbone interact. energy: -5.950 local terms energy: -362.399473 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -95.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1351.873159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.873159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.673159 (E_RNA) where: Base-Base interactions energy: -830.617 where: short stacking energy: -361.274 Base-Backbone interact. energy: -1.979 local terms energy: -386.077276 where: bonds (distance) C4'-P energy: -66.373 bonds (distance) P-C4' energy: -78.534 flat angles C4'-P-C4' energy: -83.012 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -107.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1298.542340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.542340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.342340 (E_RNA) where: Base-Base interactions energy: -831.396 where: short stacking energy: -353.135 Base-Backbone interact. energy: -1.404 local terms energy: -332.542225 where: bonds (distance) C4'-P energy: -66.952 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -94.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1212.052038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.052038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.052038 (E_RNA) where: Base-Base interactions energy: -744.052 where: short stacking energy: -333.070 Base-Backbone interact. energy: -0.990 local terms energy: -332.009873 where: bonds (distance) C4'-P energy: -71.950 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -83.464 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1219.418207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.418207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.418207 (E_RNA) where: Base-Base interactions energy: -740.689 where: short stacking energy: -305.532 Base-Backbone interact. energy: -1.342 local terms energy: -342.387335 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1121.530276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.530276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.730276 (E_RNA) where: Base-Base interactions energy: -655.923 where: short stacking energy: -293.327 Base-Backbone interact. energy: -1.654 local terms energy: -327.153589 where: bonds (distance) C4'-P energy: -64.591 bonds (distance) P-C4' energy: -74.494 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -952.855729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.855729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.055729 (E_RNA) where: Base-Base interactions energy: -536.866 where: short stacking energy: -226.983 Base-Backbone interact. energy: -4.913 local terms energy: -274.277347 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -65.808 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -900.290522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.290522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.290522 (E_RNA) where: Base-Base interactions energy: -479.939 where: short stacking energy: -214.816 Base-Backbone interact. energy: -1.622 local terms energy: -283.729267 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -81.105 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -935.766704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.766704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.766704 (E_RNA) where: Base-Base interactions energy: -515.944 where: short stacking energy: -227.701 Base-Backbone interact. energy: -2.572 local terms energy: -282.250476 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: -135.000 (S_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: 368 Temperature: 1.350000 Total energy: -854.093528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.093528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.693528 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -205.637 Base-Backbone interact. energy: -0.065 local terms energy: -276.368057 where: bonds (distance) C4'-P energy: -66.594 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1403.836374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.836374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.036374 (E_RNA) where: Base-Base interactions energy: -886.555 where: short stacking energy: -354.265 Base-Backbone interact. energy: 1.281 local terms energy: -381.762063 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -77.459 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -96.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1350.991425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.991425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.991425 (E_RNA) where: Base-Base interactions energy: -844.989 where: short stacking energy: -359.528 Base-Backbone interact. energy: -0.364 local terms energy: -370.638146 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -103.421 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1310.052033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.052033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.052033 (E_RNA) where: Base-Base interactions energy: -810.496 where: short stacking energy: -348.016 Base-Backbone interact. energy: 0.481 local terms energy: -365.037075 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -78.830 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -92.129 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1236.047397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.047397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.847397 (E_RNA) where: Base-Base interactions energy: -775.469 where: short stacking energy: -323.165 Base-Backbone interact. energy: -0.728 local terms energy: -326.650191 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1215.105209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.105209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.105209 (E_RNA) where: Base-Base interactions energy: -743.215 where: short stacking energy: -301.889 Base-Backbone interact. energy: -0.745 local terms energy: -336.145063 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1148.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.550498 (E_RNA) where: Base-Base interactions energy: -677.895 where: short stacking energy: -291.384 Base-Backbone interact. energy: -0.421 local terms energy: -335.234446 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -952.967698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.967698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.167698 (E_RNA) where: Base-Base interactions energy: -527.971 where: short stacking energy: -222.690 Base-Backbone interact. energy: -1.272 local terms energy: -286.924730 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -950.518887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.518887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.518887 (E_RNA) where: Base-Base interactions energy: -544.830 where: short stacking energy: -236.724 Base-Backbone interact. energy: -0.445 local terms energy: -270.244051 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -853.030419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.030419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.430419 (E_RNA) where: Base-Base interactions energy: -456.590 where: short stacking energy: -208.717 Base-Backbone interact. energy: -1.682 local terms energy: -265.159002 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -875.414380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.414380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.214380 (E_RNA) where: Base-Base interactions energy: -496.784 where: short stacking energy: -233.186 Base-Backbone interact. energy: 4.616 local terms energy: -250.046797 where: bonds (distance) C4'-P energy: -58.099 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1400.514003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.514003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.314003 (E_RNA) where: Base-Base interactions energy: -889.167 where: short stacking energy: -372.998 Base-Backbone interact. energy: 0.470 local terms energy: -378.617090 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -81.879 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -104.962 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1357.968205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.968205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.968205 (E_RNA) where: Base-Base interactions energy: -827.729 where: short stacking energy: -364.417 Base-Backbone interact. energy: 1.282 local terms energy: -396.521685 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -85.127 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -109.937 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1306.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.594839 (E_RNA) where: Base-Base interactions energy: -809.583 where: short stacking energy: -334.878 Base-Backbone interact. energy: -2.593 local terms energy: -357.418652 where: bonds (distance) C4'-P energy: -68.704 bonds (distance) P-C4' energy: -69.613 flat angles C4'-P-C4' energy: -79.351 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1268.913710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.913710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.713710 (E_RNA) where: Base-Base interactions energy: -774.179 where: short stacking energy: -330.434 Base-Backbone interact. energy: -1.045 local terms energy: -360.490131 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -95.353 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1185.075594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.075594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.075594 (E_RNA) where: Base-Base interactions energy: -730.618 where: short stacking energy: -274.198 Base-Backbone interact. energy: -0.434 local terms energy: -319.023880 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1184.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.853945 (E_RNA) where: Base-Base interactions energy: -739.696 where: short stacking energy: -307.693 Base-Backbone interact. energy: -2.421 local terms energy: -307.736369 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -88.637 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -981.706722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.706722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.506722 (E_RNA) where: Base-Base interactions energy: -564.993 where: short stacking energy: -261.298 Base-Backbone interact. energy: 6.743 local terms energy: -290.256809 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -971.825896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.825896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.225896 (E_RNA) where: Base-Base interactions energy: -556.141 where: short stacking energy: -240.128 Base-Backbone interact. energy: -1.070 local terms energy: -285.015082 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -857.200146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.200146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.600146 (E_RNA) where: Base-Base interactions energy: -484.185 where: short stacking energy: -213.398 Base-Backbone interact. energy: -1.638 local terms energy: -241.777323 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -840.425930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.425930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.225930 (E_RNA) where: Base-Base interactions energy: -462.317 where: short stacking energy: -213.918 Base-Backbone interact. energy: -0.599 local terms energy: -244.309839 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1389.901212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.901212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.101212 (E_RNA) where: Base-Base interactions energy: -878.098 where: short stacking energy: -362.274 Base-Backbone interact. energy: -3.411 local terms energy: -371.592444 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -77.896 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -99.398 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1336.091602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.091602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.091602 (E_RNA) where: Base-Base interactions energy: -819.911 where: short stacking energy: -353.793 Base-Backbone interact. energy: -2.563 local terms energy: -378.617664 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -75.175 flat angles C4'-P-C4' energy: -73.658 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -104.293 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1311.450861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.650861 (E_RNA) where: Base-Base interactions energy: -800.665 where: short stacking energy: -354.814 Base-Backbone interact. energy: -2.334 local terms energy: -371.651809 where: bonds (distance) C4'-P energy: -73.467 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -81.742 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -96.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1267.992184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.992184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.792184 (E_RNA) where: Base-Base interactions energy: -779.859 where: short stacking energy: -335.206 Base-Backbone interact. energy: 1.066 local terms energy: -355.999643 where: bonds (distance) C4'-P energy: -62.989 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -79.423 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -105.326 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1178.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.148886 (E_RNA) where: Base-Base interactions energy: -714.545 where: short stacking energy: -286.875 Base-Backbone interact. energy: -1.235 local terms energy: -327.368786 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -81.141 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1188.204997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.204997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.804997 (E_RNA) where: Base-Base interactions energy: -749.752 where: short stacking energy: -317.363 Base-Backbone interact. energy: -0.243 local terms energy: -306.810546 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: -131.400 (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: 371 Temperature: 1.200000 Total energy: -1018.093865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.093865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.093865 (E_RNA) where: Base-Base interactions energy: -579.261 where: short stacking energy: -263.670 Base-Backbone interact. energy: -1.577 local terms energy: -302.255906 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -890.988750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.988750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.388750 (E_RNA) where: Base-Base interactions energy: -491.828 where: short stacking energy: -219.246 Base-Backbone interact. energy: -0.979 local terms energy: -268.581221 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -851.786800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.786800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.586800 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -189.103 Base-Backbone interact. energy: -0.573 local terms energy: -262.633323 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -843.744033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.744033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.944033 (E_RNA) where: Base-Base interactions energy: -452.942 where: short stacking energy: -192.193 Base-Backbone interact. energy: -0.332 local terms energy: -253.670510 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1381.640596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.640596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.840596 (E_RNA) where: Base-Base interactions energy: -859.109 where: short stacking energy: -360.954 Base-Backbone interact. energy: -0.350 local terms energy: -385.382364 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1353.110452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.110452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.110452 (E_RNA) where: Base-Base interactions energy: -828.676 where: short stacking energy: -359.086 Base-Backbone interact. energy: -2.087 local terms energy: -387.348148 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -81.591 flat angles C4'-P-C4' energy: -85.522 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -105.103 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1311.316876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.316876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.516876 (E_RNA) where: Base-Base interactions energy: -810.027 where: short stacking energy: -363.269 Base-Backbone interact. energy: -1.842 local terms energy: -362.647291 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -65.399 flat angles C4'-P-C4' energy: -78.392 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -100.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1269.525142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.525142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.325142 (E_RNA) where: Base-Base interactions energy: -778.374 where: short stacking energy: -337.474 Base-Backbone interact. energy: 1.544 local terms energy: -359.495769 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -100.391 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1207.567950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.567950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.567950 (E_RNA) where: Base-Base interactions energy: -722.827 where: short stacking energy: -302.703 Base-Backbone interact. energy: 0.576 local terms energy: -350.316535 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -73.243 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1134.356995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.356995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.356995 (E_RNA) where: Base-Base interactions energy: -671.856 where: short stacking energy: -275.105 Base-Backbone interact. energy: -1.151 local terms energy: -326.350198 where: bonds (distance) C4'-P energy: -68.319 bonds (distance) P-C4' energy: -69.159 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -68.486 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1010.969616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.969616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.769616 (E_RNA) where: Base-Base interactions energy: -576.014 where: short stacking energy: -258.320 Base-Backbone interact. energy: -1.440 local terms energy: -300.315656 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -925.068021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.068021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.068021 (E_RNA) where: Base-Base interactions energy: -501.782 where: short stacking energy: -226.148 Base-Backbone interact. energy: -2.732 local terms energy: -285.553950 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -863.905038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.905038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.705038 (E_RNA) where: Base-Base interactions energy: -473.577 where: short stacking energy: -205.043 Base-Backbone interact. energy: -0.487 local terms energy: -256.641295 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -835.896809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.896809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.896809 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -181.450 Base-Backbone interact. energy: -0.266 local terms energy: -264.407644 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1409.940639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.940639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.140639 (E_RNA) where: Base-Base interactions energy: -879.236 where: short stacking energy: -370.328 Base-Backbone interact. energy: -1.647 local terms energy: -392.257614 where: bonds (distance) C4'-P energy: -75.201 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -85.965 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -96.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1338.964081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.964081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.964081 (E_RNA) where: Base-Base interactions energy: -825.103 where: short stacking energy: -364.890 Base-Backbone interact. energy: -1.370 local terms energy: -377.491169 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -58.299 tors. eta vs tors. theta energy: -108.238 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1323.947272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.947272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.947272 (E_RNA) where: Base-Base interactions energy: -805.521 where: short stacking energy: -357.770 Base-Backbone interact. energy: -2.581 local terms energy: -380.845111 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1267.479162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.479162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.479162 (E_RNA) where: Base-Base interactions energy: -771.575 where: short stacking energy: -332.823 Base-Backbone interact. energy: -1.693 local terms energy: -359.211513 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -81.314 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -103.002 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1242.054479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.054479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.654479 (E_RNA) where: Base-Base interactions energy: -773.474 where: short stacking energy: -333.426 Base-Backbone interact. energy: -0.584 local terms energy: -336.596343 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1154.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.812416 (E_RNA) where: Base-Base interactions energy: -712.654 where: short stacking energy: -279.880 Base-Backbone interact. energy: 3.352 local terms energy: -313.510350 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: -131.400 (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: 373 Temperature: 1.200000 Total energy: -1023.810403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.010403 (E_RNA) where: Base-Base interactions energy: -618.599 where: short stacking energy: -268.844 Base-Backbone interact. energy: -2.448 local terms energy: -265.963113 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -907.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.284591 (E_RNA) where: Base-Base interactions energy: -496.277 where: short stacking energy: -226.743 Base-Backbone interact. energy: 1.052 local terms energy: -277.059176 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -865.618888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.618888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.418888 (E_RNA) where: Base-Base interactions energy: -483.560 where: short stacking energy: -200.167 Base-Backbone interact. energy: 0.126 local terms energy: -248.984562 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -843.248897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.248897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.048897 (E_RNA) where: Base-Base interactions energy: -455.044 where: short stacking energy: -203.394 Base-Backbone interact. energy: 1.985 local terms energy: -256.989828 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1405.766722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.766722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.966722 (E_RNA) where: Base-Base interactions energy: -888.527 where: short stacking energy: -364.350 Base-Backbone interact. energy: 0.013 local terms energy: -380.453291 where: bonds (distance) C4'-P energy: -71.120 bonds (distance) P-C4' energy: -73.791 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -98.330 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1331.411270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.411270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.811270 (E_RNA) where: Base-Base interactions energy: -816.324 where: short stacking energy: -363.525 Base-Backbone interact. energy: -0.027 local terms energy: -385.461072 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -80.194 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1260.088755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.088755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.688755 (E_RNA) where: Base-Base interactions energy: -770.328 where: short stacking energy: -335.269 Base-Backbone interact. energy: -1.034 local terms energy: -357.327261 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -98.810 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1302.230936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.230936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.030936 (E_RNA) where: Base-Base interactions energy: -798.600 where: short stacking energy: -351.311 Base-Backbone interact. energy: -0.111 local terms energy: -370.319478 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -74.166 flat angles C4'-P-C4' energy: -77.160 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -99.448 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1259.477773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.477773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.477773 (E_RNA) where: Base-Base interactions energy: -755.879 where: short stacking energy: -335.311 Base-Backbone interact. energy: -0.367 local terms energy: -368.231827 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -100.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1187.293224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.293224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.493224 (E_RNA) where: Base-Base interactions energy: -731.613 where: short stacking energy: -284.316 Base-Backbone interact. energy: -1.337 local terms energy: -317.543775 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -47.222 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1019.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.594741 (E_RNA) where: Base-Base interactions energy: -580.772 where: short stacking energy: -267.934 Base-Backbone interact. energy: -1.442 local terms energy: -300.380932 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -902.437102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.437102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.437102 (E_RNA) where: Base-Base interactions energy: -514.530 where: short stacking energy: -202.541 Base-Backbone interact. energy: -0.780 local terms energy: -252.127453 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -858.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.807838 (E_RNA) where: Base-Base interactions energy: -456.995 where: short stacking energy: -214.944 Base-Backbone interact. energy: 0.076 local terms energy: -269.889077 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -849.326229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.326229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.726229 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -193.432 Base-Backbone interact. energy: 2.116 local terms energy: -270.566449 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1414.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.109631 (E_RNA) where: Base-Base interactions energy: -893.696 where: short stacking energy: -373.754 Base-Backbone interact. energy: -1.170 local terms energy: -386.244505 where: bonds (distance) C4'-P energy: -77.267 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -84.918 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -103.679 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1339.323446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.323446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.523446 (E_RNA) where: Base-Base interactions energy: -828.788 where: short stacking energy: -359.016 Base-Backbone interact. energy: -0.587 local terms energy: -373.149007 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -72.221 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -100.462 Dist. restrs. and SS energy: -136.800 (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: 375 Temperature: 1.000000 Total energy: -1338.753757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.753757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.753757 (E_RNA) where: Base-Base interactions energy: -825.071 where: short stacking energy: -351.502 Base-Backbone interact. energy: 0.715 local terms energy: -379.397469 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -64.872 tors. eta vs tors. theta energy: -97.336 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1276.430494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.430494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.630494 (E_RNA) where: Base-Base interactions energy: -794.820 where: short stacking energy: -346.963 Base-Backbone interact. energy: 0.351 local terms energy: -345.161436 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -101.832 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1236.837573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.837573 (E_RNA) where: Base-Base interactions energy: -755.663 where: short stacking energy: -330.328 Base-Backbone interact. energy: -1.428 local terms energy: -344.746376 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -82.240 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -98.784 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1179.549646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.549646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.149646 (E_RNA) where: Base-Base interactions energy: -742.962 where: short stacking energy: -288.956 Base-Backbone interact. energy: 8.976 local terms energy: -314.163802 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 1.200000 Total energy: -986.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.314975 (E_RNA) where: Base-Base interactions energy: -557.392 where: short stacking energy: -228.968 Base-Backbone interact. energy: -1.793 local terms energy: -290.129673 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -889.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.366088 (E_RNA) where: Base-Base interactions energy: -482.589 where: short stacking energy: -209.392 Base-Backbone interact. energy: -0.068 local terms energy: -271.709121 where: bonds (distance) C4'-P energy: -65.267 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: -135.000 (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: 375 Temperature: 1.300000 Total energy: -877.567129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.567129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.167129 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -208.292 Base-Backbone interact. energy: -1.361 local terms energy: -266.275327 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -834.615186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.615186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.015186 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -192.760 Base-Backbone interact. energy: -0.840 local terms energy: -262.067572 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1395.340327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.340327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.140327 (E_RNA) where: Base-Base interactions energy: -868.320 where: short stacking energy: -379.908 Base-Backbone interact. energy: -1.219 local terms energy: -392.600963 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -75.886 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -105.034 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1340.961842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.961842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.961842 (E_RNA) where: Base-Base interactions energy: -843.890 where: short stacking energy: -363.594 Base-Backbone interact. energy: -1.704 local terms energy: -360.367319 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -72.432 flat angles C4'-P-C4' energy: -75.640 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -105.295 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1322.886641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.886641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.086641 (E_RNA) where: Base-Base interactions energy: -814.554 where: short stacking energy: -345.783 Base-Backbone interact. energy: -0.519 local terms energy: -371.014237 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -70.799 flat angles C4'-P-C4' energy: -73.287 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -102.352 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1270.681848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.681848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.681848 (E_RNA) where: Base-Base interactions energy: -776.978 where: short stacking energy: -331.164 Base-Backbone interact. energy: 2.904 local terms energy: -361.608365 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -103.414 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1268.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.999990 (E_RNA) where: Base-Base interactions energy: -805.274 where: short stacking energy: -343.244 Base-Backbone interact. energy: -2.216 local terms energy: -331.509870 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -92.772 Dist. restrs. and SS energy: -129.600 (S_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: 376 Temperature: 1.150000 Total energy: -1191.402114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.402114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.202114 (E_RNA) where: Base-Base interactions energy: -730.619 where: short stacking energy: -295.547 Base-Backbone interact. energy: -1.518 local terms energy: -326.064577 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -84.142 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -995.840125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.840125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.440125 (E_RNA) where: Base-Base interactions energy: -577.131 where: short stacking energy: -257.914 Base-Backbone interact. energy: -0.421 local terms energy: -286.887605 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -890.652084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.652084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.452084 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -235.724 Base-Backbone interact. energy: -0.433 local terms energy: -259.223364 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -891.119817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.119817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.119817 (E_RNA) where: Base-Base interactions energy: -494.547 where: short stacking energy: -217.256 Base-Backbone interact. energy: 1.651 local terms energy: -263.223845 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -135.000 (S_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: 376 Temperature: 1.350000 Total energy: -817.104913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.104913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.504913 (E_RNA) where: Base-Base interactions energy: -449.866 where: short stacking energy: -191.139 Base-Backbone interact. energy: -1.238 local terms energy: -236.401448 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1402.125510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.125510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.325510 (E_RNA) where: Base-Base interactions energy: -879.537 where: short stacking energy: -371.906 Base-Backbone interact. energy: -2.952 local terms energy: -382.836110 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -79.760 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -109.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1337.947941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.947941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.147941 (E_RNA) where: Base-Base interactions energy: -831.089 where: short stacking energy: -346.533 Base-Backbone interact. energy: -1.436 local terms energy: -368.623108 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -81.511 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -97.979 Dist. restrs. and SS energy: -136.800 (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: 377 Temperature: 1.000000 Total energy: -1318.918321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.918321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.118321 (E_RNA) where: Base-Base interactions energy: -816.033 where: short stacking energy: -360.938 Base-Backbone interact. energy: -0.723 local terms energy: -365.362206 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1300.413854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.413854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.413854 (E_RNA) where: Base-Base interactions energy: -777.440 where: short stacking energy: -344.075 Base-Backbone interact. energy: 0.021 local terms energy: -387.995489 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -106.773 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1267.860240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.860240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.260240 (E_RNA) where: Base-Base interactions energy: -781.902 where: short stacking energy: -349.743 Base-Backbone interact. energy: -0.531 local terms energy: -355.827926 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -97.034 Dist. restrs. and SS energy: -129.600 (S_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: 377 Temperature: 1.150000 Total energy: -1187.019909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.019909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.619909 (E_RNA) where: Base-Base interactions energy: -725.013 where: short stacking energy: -300.505 Base-Backbone interact. energy: -1.863 local terms energy: -328.743329 where: bonds (distance) C4'-P energy: -74.071 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -75.418 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: -131.400 (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: 377 Temperature: 1.200000 Total energy: -982.849386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.849386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.649386 (E_RNA) where: Base-Base interactions energy: -565.837 where: short stacking energy: -233.649 Base-Backbone interact. energy: -1.135 local terms energy: -282.676730 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -962.882688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.882688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.882688 (E_RNA) where: Base-Base interactions energy: -560.583 where: short stacking energy: -236.735 Base-Backbone interact. energy: -1.543 local terms energy: -265.755781 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -862.473452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.473452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.073452 (E_RNA) where: Base-Base interactions energy: -456.556 where: short stacking energy: -186.978 Base-Backbone interact. energy: -1.802 local terms energy: -272.715543 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -845.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.542603 (E_RNA) where: Base-Base interactions energy: -463.388 where: short stacking energy: -204.337 Base-Backbone interact. energy: -1.956 local terms energy: -247.198790 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1410.804781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.804781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.004781 (E_RNA) where: Base-Base interactions energy: -877.427 where: short stacking energy: -366.861 Base-Backbone interact. energy: -0.889 local terms energy: -395.688244 where: bonds (distance) C4'-P energy: -77.651 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -82.443 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -108.427 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1363.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.437153 (E_RNA) where: Base-Base interactions energy: -817.469 where: short stacking energy: -367.012 Base-Backbone interact. energy: -1.513 local terms energy: -407.454986 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -107.805 Dist. restrs. and SS energy: -136.800 (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: 378 Temperature: 1.000000 Total energy: -1309.999434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.999434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.199434 (E_RNA) where: Base-Base interactions energy: -830.761 where: short stacking energy: -351.022 Base-Backbone interact. energy: -3.705 local terms energy: -338.733068 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1289.083865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.083865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.083865 (E_RNA) where: Base-Base interactions energy: -802.696 where: short stacking energy: -342.698 Base-Backbone interact. energy: -1.569 local terms energy: -349.819286 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -76.298 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -98.798 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1258.285023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.285023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.885023 (E_RNA) where: Base-Base interactions energy: -763.072 where: short stacking energy: -345.496 Base-Backbone interact. energy: -0.556 local terms energy: -363.257221 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -69.345 flat angles C4'-P-C4' energy: -80.053 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -97.241 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1161.819211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.819211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.819211 (E_RNA) where: Base-Base interactions energy: -716.751 where: short stacking energy: -302.605 Base-Backbone interact. energy: -0.540 local terms energy: -309.528495 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -993.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.696183 (E_RNA) where: Base-Base interactions energy: -575.515 where: short stacking energy: -222.048 Base-Backbone interact. energy: -1.859 local terms energy: -283.322701 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -996.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.103988 (E_RNA) where: Base-Base interactions energy: -566.970 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.267 local terms energy: -295.867303 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -868.123241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.123241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.123241 (E_RNA) where: Base-Base interactions energy: -494.316 where: short stacking energy: -208.989 Base-Backbone interact. energy: 0.394 local terms energy: -239.200698 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: -135.000 (S_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: 378 Temperature: 1.350000 Total energy: -838.984666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.784666 (E_RNA) where: Base-Base interactions energy: -465.583 where: short stacking energy: -207.636 Base-Backbone interact. energy: -1.151 local terms energy: -239.049921 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1405.264165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.264165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.464165 (E_RNA) where: Base-Base interactions energy: -880.598 where: short stacking energy: -378.714 Base-Backbone interact. energy: -2.092 local terms energy: -385.774719 where: bonds (distance) C4'-P energy: -72.746 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -85.896 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -111.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1360.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.735263 (E_RNA) where: Base-Base interactions energy: -825.962 where: short stacking energy: -361.269 Base-Backbone interact. energy: -1.720 local terms energy: -398.052672 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -78.283 flat angles C4'-P-C4' energy: -76.370 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -108.394 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1307.144389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.144389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.744389 (E_RNA) where: Base-Base interactions energy: -800.502 where: short stacking energy: -361.510 Base-Backbone interact. energy: -0.979 local terms energy: -374.263654 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -76.160 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -104.013 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1285.591455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.591455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.391455 (E_RNA) where: Base-Base interactions energy: -788.813 where: short stacking energy: -339.581 Base-Backbone interact. energy: 1.147 local terms energy: -364.724898 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -99.377 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1261.919631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.919631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.519631 (E_RNA) where: Base-Base interactions energy: -766.579 where: short stacking energy: -321.531 Base-Backbone interact. energy: -1.209 local terms energy: -362.731795 where: bonds (distance) C4'-P energy: -65.857 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -57.132 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1177.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.341938 (E_RNA) where: Base-Base interactions energy: -729.101 where: short stacking energy: -298.454 Base-Backbone interact. energy: -1.617 local terms energy: -313.624282 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -988.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.849862 (E_RNA) where: Base-Base interactions energy: -578.460 where: short stacking energy: -252.952 Base-Backbone interact. energy: -2.209 local terms energy: -271.180145 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1005.202693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.202693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.802693 (E_RNA) where: Base-Base interactions energy: -584.381 where: short stacking energy: -245.608 Base-Backbone interact. energy: -0.529 local terms energy: -288.892462 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -851.162123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.162123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.362123 (E_RNA) where: Base-Base interactions energy: -452.740 where: short stacking energy: -192.811 Base-Backbone interact. energy: 0.317 local terms energy: -261.938977 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -840.993377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.993377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.793377 (E_RNA) where: Base-Base interactions energy: -468.405 where: short stacking energy: -191.390 Base-Backbone interact. energy: -2.046 local terms energy: -237.342144 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1400.045184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.045184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.245184 (E_RNA) where: Base-Base interactions energy: -877.647 where: short stacking energy: -361.237 Base-Backbone interact. energy: -0.602 local terms energy: -384.996584 where: bonds (distance) C4'-P energy: -72.029 bonds (distance) P-C4' energy: -72.100 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -109.630 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1355.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.374433 (E_RNA) where: Base-Base interactions energy: -836.256 where: short stacking energy: -360.401 Base-Backbone interact. energy: 0.271 local terms energy: -386.389165 where: bonds (distance) C4'-P energy: -72.090 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -105.585 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1332.691726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.691726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.891726 (E_RNA) where: Base-Base interactions energy: -831.561 where: short stacking energy: -366.697 Base-Backbone interact. energy: -0.892 local terms energy: -363.438493 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1251.968447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.968447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.568447 (E_RNA) where: Base-Base interactions energy: -775.895 where: short stacking energy: -332.348 Base-Backbone interact. energy: -1.352 local terms energy: -343.321093 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -94.629 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1231.881693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.681693 (E_RNA) where: Base-Base interactions energy: -758.008 where: short stacking energy: -322.779 Base-Backbone interact. energy: -1.719 local terms energy: -338.954899 where: bonds (distance) C4'-P energy: -66.591 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1155.642451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.642451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.842451 (E_RNA) where: Base-Base interactions energy: -711.954 where: short stacking energy: -310.429 Base-Backbone interact. energy: -1.005 local terms energy: -305.884004 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -72.762 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1006.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.778458 (E_RNA) where: Base-Base interactions energy: -594.040 where: short stacking energy: -258.495 Base-Backbone interact. energy: -0.471 local terms energy: -280.267324 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -982.498834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.098834 (E_RNA) where: Base-Base interactions energy: -568.002 where: short stacking energy: -224.699 Base-Backbone interact. energy: -2.601 local terms energy: -280.496404 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -67.412 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -857.981075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.981075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.381075 (E_RNA) where: Base-Base interactions energy: -475.129 where: short stacking energy: -223.131 Base-Backbone interact. energy: -2.016 local terms energy: -251.236045 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -839.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.098121 (E_RNA) where: Base-Base interactions energy: -451.383 where: short stacking energy: -191.545 Base-Backbone interact. energy: -3.258 local terms energy: -253.457272 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1389.639831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.639831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.239831 (E_RNA) where: Base-Base interactions energy: -864.319 where: short stacking energy: -361.128 Base-Backbone interact. energy: 0.808 local terms energy: -394.728131 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -76.970 flat angles C4'-P-C4' energy: -83.547 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -105.651 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1353.980106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.980106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.180106 (E_RNA) where: Base-Base interactions energy: -836.520 where: short stacking energy: -362.252 Base-Backbone interact. energy: -0.883 local terms energy: -379.777486 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -76.470 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -106.181 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1326.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.770874 (E_RNA) where: Base-Base interactions energy: -809.598 where: short stacking energy: -347.257 Base-Backbone interact. energy: -1.610 local terms energy: -378.561972 where: bonds (distance) C4'-P energy: -73.464 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -61.210 tors. eta vs tors. theta energy: -98.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1294.739416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.739416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.539416 (E_RNA) where: Base-Base interactions energy: -793.050 where: short stacking energy: -350.137 Base-Backbone interact. energy: -0.591 local terms energy: -367.898444 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -105.383 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1288.109759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.109759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.109759 (E_RNA) where: Base-Base interactions energy: -796.754 where: short stacking energy: -345.356 Base-Backbone interact. energy: 0.521 local terms energy: -356.876365 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -101.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1157.913389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.913389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.713389 (E_RNA) where: Base-Base interactions energy: -709.189 where: short stacking energy: -298.841 Base-Backbone interact. energy: -1.792 local terms energy: -313.732659 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -85.522 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1009.665890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.665890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.865890 (E_RNA) where: Base-Base interactions energy: -572.797 where: short stacking energy: -245.830 Base-Backbone interact. energy: -1.350 local terms energy: -298.718330 where: bonds (distance) C4'-P energy: -68.379 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -876.630023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.630023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.430023 (E_RNA) where: Base-Base interactions energy: -454.882 where: short stacking energy: -200.944 Base-Backbone interact. energy: -0.308 local terms energy: -288.240678 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -974.344685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.344685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.744685 (E_RNA) where: Base-Base interactions energy: -595.940 where: short stacking energy: -243.384 Base-Backbone interact. energy: -0.629 local terms energy: -248.176443 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -835.463841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.463841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.263841 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -190.807 Base-Backbone interact. energy: -2.437 local terms energy: -246.026189 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1402.325832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.325832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.925832 (E_RNA) where: Base-Base interactions energy: -879.930 where: short stacking energy: -364.175 Base-Backbone interact. energy: -0.133 local terms energy: -390.862570 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -79.154 flat angles C4'-P-C4' energy: -86.393 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -103.124 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1344.938325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.938325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.938325 (E_RNA) where: Base-Base interactions energy: -808.579 where: short stacking energy: -354.316 Base-Backbone interact. energy: -0.678 local terms energy: -400.680367 where: bonds (distance) C4'-P energy: -81.298 bonds (distance) P-C4' energy: -72.912 flat angles C4'-P-C4' energy: -76.722 flat angles P-C4'-P energy: -63.124 tors. eta vs tors. theta energy: -106.625 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1311.520974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.520974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.520974 (E_RNA) where: Base-Base interactions energy: -803.608 where: short stacking energy: -351.049 Base-Backbone interact. energy: -0.941 local terms energy: -371.972141 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -79.862 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -100.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1283.248281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.248281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.248281 (E_RNA) where: Base-Base interactions energy: -785.378 where: short stacking energy: -331.049 Base-Backbone interact. energy: -0.519 local terms energy: -362.350859 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -92.612 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1241.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.040826 (E_RNA) where: Base-Base interactions energy: -740.604 where: short stacking energy: -327.782 Base-Backbone interact. energy: -1.003 local terms energy: -368.433182 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -96.679 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1174.153102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.153102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.353102 (E_RNA) where: Base-Base interactions energy: -726.053 where: short stacking energy: -299.970 Base-Backbone interact. energy: 0.581 local terms energy: -311.881331 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -920.460356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.460356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.860356 (E_RNA) where: Base-Base interactions energy: -510.589 where: short stacking energy: -223.101 Base-Backbone interact. energy: 2.147 local terms energy: -282.418498 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -962.381358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.181358 (E_RNA) where: Base-Base interactions energy: -537.541 where: short stacking energy: -236.488 Base-Backbone interact. energy: -0.154 local terms energy: -291.485887 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -68.418 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -949.254501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.254501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.854501 (E_RNA) where: Base-Base interactions energy: -541.302 where: short stacking energy: -217.732 Base-Backbone interact. energy: 4.551 local terms energy: -281.103738 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -855.265599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.265599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.265599 (E_RNA) where: Base-Base interactions energy: -474.024 where: short stacking energy: -193.878 Base-Backbone interact. energy: -0.854 local terms energy: -245.387582 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1378.528065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.528065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.728065 (E_RNA) where: Base-Base interactions energy: -863.673 where: short stacking energy: -349.369 Base-Backbone interact. energy: -1.672 local terms energy: -376.383602 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -83.127 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -110.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1329.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.000297 (E_RNA) where: Base-Base interactions energy: -833.607 where: short stacking energy: -366.950 Base-Backbone interact. energy: -0.089 local terms energy: -362.304612 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -103.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1322.678131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.678131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.878131 (E_RNA) where: Base-Base interactions energy: -811.047 where: short stacking energy: -355.234 Base-Backbone interact. energy: -1.403 local terms energy: -373.428136 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -71.975 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -101.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1300.057173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.057173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.057173 (E_RNA) where: Base-Base interactions energy: -809.922 where: short stacking energy: -355.055 Base-Backbone interact. energy: -2.946 local terms energy: -352.188726 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -107.442 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1245.113900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.113900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.313900 (E_RNA) where: Base-Base interactions energy: -768.067 where: short stacking energy: -350.566 Base-Backbone interact. energy: 1.083 local terms energy: -341.329351 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -55.636 tors. eta vs tors. theta energy: -97.822 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1158.386048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.386048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.186048 (E_RNA) where: Base-Base interactions energy: -701.649 where: short stacking energy: -292.919 Base-Backbone interact. energy: -0.661 local terms energy: -322.876847 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -74.007 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -84.899 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -949.395568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.595568 (E_RNA) where: Base-Base interactions energy: -511.500 where: short stacking energy: -245.327 Base-Backbone interact. energy: -1.837 local terms energy: -299.258535 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -961.272416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.272416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.872416 (E_RNA) where: Base-Base interactions energy: -556.799 where: short stacking energy: -241.222 Base-Backbone interact. energy: -1.544 local terms energy: -271.529181 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1024.044938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.044938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.844938 (E_RNA) where: Base-Base interactions energy: -617.008 where: short stacking energy: -264.548 Base-Backbone interact. energy: 1.871 local terms energy: -275.707807 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -68.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -833.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.720659 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -195.901 Base-Backbone interact. energy: 1.228 local terms energy: -263.276012 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1425.524567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.524567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.524567 (E_RNA) where: Base-Base interactions energy: -890.515 where: short stacking energy: -381.815 Base-Backbone interact. energy: -2.057 local terms energy: -397.952704 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -84.404 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -107.206 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1321.287369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.287369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.287369 (E_RNA) where: Base-Base interactions energy: -815.002 where: short stacking energy: -350.086 Base-Backbone interact. energy: 0.500 local terms energy: -371.785440 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -93.634 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1310.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.768482 (E_RNA) where: Base-Base interactions energy: -796.321 where: short stacking energy: -354.382 Base-Backbone interact. energy: -0.520 local terms energy: -376.927592 where: bonds (distance) C4'-P energy: -85.855 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -93.295 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1274.727824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.727824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.727824 (E_RNA) where: Base-Base interactions energy: -761.841 where: short stacking energy: -324.323 Base-Backbone interact. energy: 0.307 local terms energy: -378.193145 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -80.881 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -94.471 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1211.353749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.353749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.153749 (E_RNA) where: Base-Base interactions energy: -743.706 where: short stacking energy: -304.028 Base-Backbone interact. energy: -0.973 local terms energy: -333.474921 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -89.122 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1187.540387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.540387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.540387 (E_RNA) where: Base-Base interactions energy: -737.476 where: short stacking energy: -296.931 Base-Backbone interact. energy: -1.325 local terms energy: -313.739480 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -889.299322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.299322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.299322 (E_RNA) where: Base-Base interactions energy: -466.585 where: short stacking energy: -207.261 Base-Backbone interact. energy: -0.738 local terms energy: -286.975976 where: bonds (distance) C4'-P energy: -69.667 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -938.571481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.571481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.571481 (E_RNA) where: Base-Base interactions energy: -521.810 where: short stacking energy: -231.983 Base-Backbone interact. energy: -1.798 local terms energy: -279.962778 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: -135.000 (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: 384 Temperature: 1.300000 Total energy: -1014.792992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.792992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.592992 (E_RNA) where: Base-Base interactions energy: -590.292 where: short stacking energy: -235.320 Base-Backbone interact. energy: -1.291 local terms energy: -290.010021 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -879.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.884400 (E_RNA) where: Base-Base interactions energy: -470.960 where: short stacking energy: -210.308 Base-Backbone interact. energy: -1.524 local terms energy: -275.400400 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -67.776 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1415.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.948689 (E_RNA) where: Base-Base interactions energy: -886.767 where: short stacking energy: -383.458 Base-Backbone interact. energy: -0.235 local terms energy: -393.946469 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -81.894 flat angles C4'-P-C4' energy: -81.349 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -116.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1342.616447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.616447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.816447 (E_RNA) where: Base-Base interactions energy: -830.847 where: short stacking energy: -354.324 Base-Backbone interact. energy: -0.295 local terms energy: -374.674263 where: bonds (distance) C4'-P energy: -65.385 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1303.469274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.469274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.069274 (E_RNA) where: Base-Base interactions energy: -822.826 where: short stacking energy: -358.564 Base-Backbone interact. energy: 0.124 local terms energy: -349.367603 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -94.182 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1282.753744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.753744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.953744 (E_RNA) where: Base-Base interactions energy: -793.157 where: short stacking energy: -331.097 Base-Backbone interact. energy: -1.106 local terms energy: -351.690926 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -86.355 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1206.013944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.013944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.013944 (E_RNA) where: Base-Base interactions energy: -747.434 where: short stacking energy: -298.281 Base-Backbone interact. energy: -0.162 local terms energy: -323.418464 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1167.243087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.243087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.443087 (E_RNA) where: Base-Base interactions energy: -689.895 where: short stacking energy: -292.222 Base-Backbone interact. energy: -1.869 local terms energy: -338.679075 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -56.053 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -897.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.155988 (E_RNA) where: Base-Base interactions energy: -499.524 where: short stacking energy: -233.211 Base-Backbone interact. energy: -1.403 local terms energy: -260.228739 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1046.540144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.540144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.340144 (E_RNA) where: Base-Base interactions energy: -609.950 where: short stacking energy: -255.428 Base-Backbone interact. energy: -1.888 local terms energy: -301.502521 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -875.093083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.093083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.493083 (E_RNA) where: Base-Base interactions energy: -479.602 where: short stacking energy: -203.846 Base-Backbone interact. energy: 0.194 local terms energy: -266.085384 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -833.966555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.966555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.766555 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -179.584 Base-Backbone interact. energy: -1.544 local terms energy: -251.447361 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -70.585 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1410.377604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.377604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.377604 (E_RNA) where: Base-Base interactions energy: -886.718 where: short stacking energy: -370.258 Base-Backbone interact. energy: 0.018 local terms energy: -388.677622 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -75.994 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -61.210 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1307.068683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.068683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.868683 (E_RNA) where: Base-Base interactions energy: -794.506 where: short stacking energy: -323.906 Base-Backbone interact. energy: -1.018 local terms energy: -378.344472 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -83.177 flat angles P-C4'-P energy: -55.175 tors. eta vs tors. theta energy: -89.601 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1320.034275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.034275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.834275 (E_RNA) where: Base-Base interactions energy: -817.337 where: short stacking energy: -363.648 Base-Backbone interact. energy: -0.499 local terms energy: -368.998044 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -101.221 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1279.003887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.003887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.003887 (E_RNA) where: Base-Base interactions energy: -774.496 where: short stacking energy: -337.896 Base-Backbone interact. energy: -0.979 local terms energy: -368.528819 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -97.396 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1192.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.312864 (E_RNA) where: Base-Base interactions energy: -718.421 where: short stacking energy: -295.939 Base-Backbone interact. energy: -1.552 local terms energy: -339.339704 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1149.470269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.470269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.470269 (E_RNA) where: Base-Base interactions energy: -686.349 where: short stacking energy: -286.627 Base-Backbone interact. energy: -2.085 local terms energy: -326.036513 where: bonds (distance) C4'-P energy: -69.171 bonds (distance) P-C4' energy: -69.252 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1083.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.614748 (E_RNA) where: Base-Base interactions energy: -653.497 where: short stacking energy: -271.828 Base-Backbone interact. energy: 0.079 local terms energy: -295.196487 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -883.330630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.330630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.130630 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -215.462 Base-Backbone interact. energy: 1.002 local terms energy: -272.881959 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -860.968239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.968239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.568239 (E_RNA) where: Base-Base interactions energy: -476.180 where: short stacking energy: -210.967 Base-Backbone interact. energy: -1.967 local terms energy: -251.422137 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -820.742992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.742992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.742992 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -195.636 Base-Backbone interact. energy: 0.187 local terms energy: -259.038458 where: bonds (distance) C4'-P energy: -62.723 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1405.612372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.612372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.812372 (E_RNA) where: Base-Base interactions energy: -881.358 where: short stacking energy: -380.586 Base-Backbone interact. energy: -1.490 local terms energy: -385.964644 where: bonds (distance) C4'-P energy: -76.607 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -110.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1333.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.715567 (E_RNA) where: Base-Base interactions energy: -811.939 where: short stacking energy: -348.336 Base-Backbone interact. energy: 0.583 local terms energy: -387.359101 where: bonds (distance) C4'-P energy: -76.064 bonds (distance) P-C4' energy: -65.725 flat angles C4'-P-C4' energy: -82.959 flat angles P-C4'-P energy: -59.317 tors. eta vs tors. theta energy: -103.294 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1316.084437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.084437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.084437 (E_RNA) where: Base-Base interactions energy: -809.089 where: short stacking energy: -351.892 Base-Backbone interact. energy: 1.519 local terms energy: -373.515087 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -75.423 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -99.899 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1283.012981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.012981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.012981 (E_RNA) where: Base-Base interactions energy: -793.206 where: short stacking energy: -347.856 Base-Backbone interact. energy: 0.465 local terms energy: -355.272477 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -101.947 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1225.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.763539 (E_RNA) where: Base-Base interactions energy: -760.833 where: short stacking energy: -308.403 Base-Backbone interact. energy: -0.784 local terms energy: -331.146754 where: bonds (distance) C4'-P energy: -75.961 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -90.940 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1163.947091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.947091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.947091 (E_RNA) where: Base-Base interactions energy: -713.863 where: short stacking energy: -300.921 Base-Backbone interact. energy: -0.884 local terms energy: -314.200303 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1047.802192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.802192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.602192 (E_RNA) where: Base-Base interactions energy: -620.170 where: short stacking energy: -275.343 Base-Backbone interact. energy: -1.372 local terms energy: -293.059650 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -75.226 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -891.806747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.806747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.606747 (E_RNA) where: Base-Base interactions energy: -484.332 where: short stacking energy: -230.974 Base-Backbone interact. energy: -1.474 local terms energy: -272.800537 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -853.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.622798 (E_RNA) where: Base-Base interactions energy: -472.821 where: short stacking energy: -193.372 Base-Backbone interact. energy: 1.476 local terms energy: -247.277670 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -840.697557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.697557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.097557 (E_RNA) where: Base-Base interactions energy: -472.881 where: short stacking energy: -196.819 Base-Backbone interact. energy: -2.426 local terms energy: -235.790661 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1390.668892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.668892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.668892 (E_RNA) where: Base-Base interactions energy: -865.202 where: short stacking energy: -347.555 Base-Backbone interact. energy: -1.114 local terms energy: -389.353544 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -75.706 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -64.697 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: -135.000 (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: 388 Temperature: 0.950000 Total energy: -1331.387395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.387395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.587395 (E_RNA) where: Base-Base interactions energy: -828.640 where: short stacking energy: -379.482 Base-Backbone interact. energy: -0.639 local terms energy: -365.308696 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -106.026 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1324.494397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.494397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.494397 (E_RNA) where: Base-Base interactions energy: -817.238 where: short stacking energy: -371.267 Base-Backbone interact. energy: -0.171 local terms energy: -372.084825 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -114.072 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1310.766771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.766771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.766771 (E_RNA) where: Base-Base interactions energy: -800.135 where: short stacking energy: -337.164 Base-Backbone interact. energy: -2.597 local terms energy: -373.035001 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -60.188 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1226.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.883145 (E_RNA) where: Base-Base interactions energy: -741.179 where: short stacking energy: -328.418 Base-Backbone interact. energy: 2.658 local terms energy: -358.362383 where: bonds (distance) C4'-P energy: -66.943 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -93.861 Dist. restrs. and SS energy: -129.600 (S_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: 388 Temperature: 1.150000 Total energy: -1169.853415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.053415 (E_RNA) where: Base-Base interactions energy: -698.837 where: short stacking energy: -285.583 Base-Backbone interact. energy: -0.455 local terms energy: -333.760980 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1075.886315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.886315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.886315 (E_RNA) where: Base-Base interactions energy: -631.664 where: short stacking energy: -284.805 Base-Backbone interact. energy: 0.929 local terms energy: -310.151495 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -888.347985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.347985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.347985 (E_RNA) where: Base-Base interactions energy: -479.346 where: short stacking energy: -222.968 Base-Backbone interact. energy: -1.002 local terms energy: -273.000624 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -871.701880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.701880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.701880 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -213.508 Base-Backbone interact. energy: -0.484 local terms energy: -264.868746 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -126.000 (S_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: 388 Temperature: 1.350000 Total energy: -835.104709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.104709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.904709 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -198.547 Base-Backbone interact. energy: -1.769 local terms energy: -254.679184 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1397.875964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.875964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.875964 (E_RNA) where: Base-Base interactions energy: -856.276 where: short stacking energy: -359.525 Base-Backbone interact. energy: -3.100 local terms energy: -403.499457 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -83.242 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -102.199 Dist. restrs. and SS energy: -135.000 (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: 389 Temperature: 0.950000 Total energy: -1339.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.458321 (E_RNA) where: Base-Base interactions energy: -815.581 where: short stacking energy: -349.049 Base-Backbone interact. energy: -2.239 local terms energy: -390.638365 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -75.291 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -105.216 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1329.241864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.241864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.441864 (E_RNA) where: Base-Base interactions energy: -804.932 where: short stacking energy: -340.667 Base-Backbone interact. energy: 1.330 local terms energy: -388.839465 where: bonds (distance) C4'-P energy: -74.039 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -60.354 tors. eta vs tors. theta energy: -99.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1252.535702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.535702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.735702 (E_RNA) where: Base-Base interactions energy: -768.972 where: short stacking energy: -329.830 Base-Backbone interact. energy: 2.420 local terms energy: -349.184475 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -83.164 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -99.681 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1222.284488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.284488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.284488 (E_RNA) where: Base-Base interactions energy: -747.697 where: short stacking energy: -302.314 Base-Backbone interact. energy: -1.677 local terms energy: -337.910665 where: bonds (distance) C4'-P energy: -67.872 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1186.977238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.777238 (E_RNA) where: Base-Base interactions energy: -717.720 where: short stacking energy: -284.373 Base-Backbone interact. energy: 0.719 local terms energy: -336.776470 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1055.596621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.596621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.396621 (E_RNA) where: Base-Base interactions energy: -605.564 where: short stacking energy: -262.261 Base-Backbone interact. energy: -1.181 local terms energy: -315.651629 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -910.817369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.817369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.017369 (E_RNA) where: Base-Base interactions energy: -524.022 where: short stacking energy: -222.755 Base-Backbone interact. energy: 0.225 local terms energy: -259.220850 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -875.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.233152 (E_RNA) where: Base-Base interactions energy: -495.802 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.034 local terms energy: -249.397305 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -833.279193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.279193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.479193 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -188.142 Base-Backbone interact. energy: -0.904 local terms energy: -248.076951 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1391.362399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.362399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.162399 (E_RNA) where: Base-Base interactions energy: -872.344 where: short stacking energy: -372.954 Base-Backbone interact. energy: 2.446 local terms energy: -388.264643 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -87.309 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -105.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1335.047829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.047829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.047829 (E_RNA) where: Base-Base interactions energy: -826.589 where: short stacking energy: -362.859 Base-Backbone interact. energy: -1.731 local terms energy: -371.728751 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -107.147 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1340.045506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.045506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.245506 (E_RNA) where: Base-Base interactions energy: -829.996 where: short stacking energy: -374.330 Base-Backbone interact. energy: -0.630 local terms energy: -372.619208 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -77.385 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -110.479 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1282.691142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.691142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.891142 (E_RNA) where: Base-Base interactions energy: -787.085 where: short stacking energy: -332.660 Base-Backbone interact. energy: -2.354 local terms energy: -356.452906 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -99.642 Dist. restrs. and SS energy: -136.800 (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: 390 Temperature: 1.100000 Total energy: -1214.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.556545 (E_RNA) where: Base-Base interactions energy: -759.717 where: short stacking energy: -319.856 Base-Backbone interact. energy: 0.941 local terms energy: -322.780189 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -76.254 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -79.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1218.630647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.630647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.630647 (E_RNA) where: Base-Base interactions energy: -754.126 where: short stacking energy: -321.483 Base-Backbone interact. energy: -1.091 local terms energy: -328.413455 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -77.104 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -96.964 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1087.036372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.036372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.036372 (E_RNA) where: Base-Base interactions energy: -621.961 where: short stacking energy: -282.677 Base-Backbone interact. energy: 0.263 local terms energy: -330.338007 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -918.999701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.999701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.399701 (E_RNA) where: Base-Base interactions energy: -528.463 where: short stacking energy: -221.964 Base-Backbone interact. energy: 5.402 local terms energy: -266.338633 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -877.029376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.029376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.829376 (E_RNA) where: Base-Base interactions energy: -468.795 where: short stacking energy: -214.675 Base-Backbone interact. energy: -1.264 local terms energy: -273.769744 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -886.459758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.459758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.259758 (E_RNA) where: Base-Base interactions energy: -461.946 where: short stacking energy: -205.119 Base-Backbone interact. energy: -0.485 local terms energy: -290.828379 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1396.361188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.361188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.361188 (E_RNA) where: Base-Base interactions energy: -869.703 where: short stacking energy: -358.598 Base-Backbone interact. energy: -0.616 local terms energy: -391.042165 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -84.028 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: -135.000 (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: 391 Temperature: 0.950000 Total energy: -1336.796916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.796916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.596916 (E_RNA) where: Base-Base interactions energy: -829.872 where: short stacking energy: -342.084 Base-Backbone interact. energy: 0.165 local terms energy: -373.890327 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -76.010 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -107.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1301.059292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.059292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.059292 (E_RNA) where: Base-Base interactions energy: -806.119 where: short stacking energy: -344.216 Base-Backbone interact. energy: -3.369 local terms energy: -356.571750 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -75.680 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -97.431 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1267.576078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.576078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.576078 (E_RNA) where: Base-Base interactions energy: -779.086 where: short stacking energy: -335.345 Base-Backbone interact. energy: -1.381 local terms energy: -352.108905 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -85.261 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -98.152 Dist. restrs. and SS energy: -135.000 (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: 391 Temperature: 1.100000 Total energy: -1194.122670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.122670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.922670 (E_RNA) where: Base-Base interactions energy: -731.043 where: short stacking energy: -313.407 Base-Backbone interact. energy: -1.286 local terms energy: -328.593931 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1191.287924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.287924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.487924 (E_RNA) where: Base-Base interactions energy: -738.981 where: short stacking energy: -331.219 Base-Backbone interact. energy: 1.302 local terms energy: -316.808908 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1076.444785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.444785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.644785 (E_RNA) where: Base-Base interactions energy: -619.132 where: short stacking energy: -274.578 Base-Backbone interact. energy: -0.603 local terms energy: -319.909320 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -77.077 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -877.125546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.125546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.125546 (E_RNA) where: Base-Base interactions energy: -475.707 where: short stacking energy: -197.391 Base-Backbone interact. energy: 0.662 local terms energy: -267.080491 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -862.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.419425 (E_RNA) where: Base-Base interactions energy: -500.467 where: short stacking energy: -216.688 Base-Backbone interact. energy: 0.105 local terms energy: -232.057239 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -836.411434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.411434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.811434 (E_RNA) where: Base-Base interactions energy: -471.460 where: short stacking energy: -221.667 Base-Backbone interact. energy: 3.965 local terms energy: -239.317087 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1395.844012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.844012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.644012 (E_RNA) where: Base-Base interactions energy: -868.403 where: short stacking energy: -366.813 Base-Backbone interact. energy: -1.021 local terms energy: -393.220163 where: bonds (distance) C4'-P energy: -73.331 bonds (distance) P-C4' energy: -81.129 flat angles C4'-P-C4' energy: -76.039 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -101.895 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1337.636343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.636343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.836343 (E_RNA) where: Base-Base interactions energy: -823.896 where: short stacking energy: -363.513 Base-Backbone interact. energy: 0.346 local terms energy: -377.286334 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -63.254 tors. eta vs tors. theta energy: -108.809 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1323.792691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.792691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.992691 (E_RNA) where: Base-Base interactions energy: -821.699 where: short stacking energy: -341.377 Base-Backbone interact. energy: -1.551 local terms energy: -363.743538 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -96.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1263.632832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.632832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.432832 (E_RNA) where: Base-Base interactions energy: -781.706 where: short stacking energy: -327.468 Base-Backbone interact. energy: -1.039 local terms energy: -347.688514 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -80.398 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -97.521 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1236.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.675528 (E_RNA) where: Base-Base interactions energy: -770.377 where: short stacking energy: -314.833 Base-Backbone interact. energy: 2.693 local terms energy: -338.991417 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -96.327 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1164.915818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.915818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.115818 (E_RNA) where: Base-Base interactions energy: -721.067 where: short stacking energy: -284.140 Base-Backbone interact. energy: 0.866 local terms energy: -307.914682 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -69.004 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1070.245096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.245096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.845096 (E_RNA) where: Base-Base interactions energy: -657.570 where: short stacking energy: -293.080 Base-Backbone interact. energy: -1.385 local terms energy: -279.889886 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -881.948358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.348358 (E_RNA) where: Base-Base interactions energy: -498.729 where: short stacking energy: -202.008 Base-Backbone interact. energy: 2.725 local terms energy: -256.344404 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -129.600 (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: 392 Temperature: 1.300000 Total energy: -865.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.658042 (E_RNA) where: Base-Base interactions energy: -494.557 where: short stacking energy: -214.557 Base-Backbone interact. energy: -0.823 local terms energy: -235.277924 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: -135.000 (S_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: -850.071454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.071454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.271454 (E_RNA) where: Base-Base interactions energy: -473.315 where: short stacking energy: -197.409 Base-Backbone interact. energy: 2.319 local terms energy: -242.275665 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1386.046146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.046146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.046146 (E_RNA) where: Base-Base interactions energy: -873.439 where: short stacking energy: -361.394 Base-Backbone interact. energy: -0.934 local terms energy: -376.673529 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -106.432 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1370.890573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.890573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.890573 (E_RNA) where: Base-Base interactions energy: -854.652 where: short stacking energy: -384.739 Base-Backbone interact. energy: -0.363 local terms energy: -380.875451 where: bonds (distance) C4'-P energy: -76.432 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -82.400 flat angles P-C4'-P energy: -54.674 tors. eta vs tors. theta energy: -105.832 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1315.631650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.631650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.831650 (E_RNA) where: Base-Base interactions energy: -826.704 where: short stacking energy: -364.496 Base-Backbone interact. energy: -0.823 local terms energy: -351.303979 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -76.252 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1272.999173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.999173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.999173 (E_RNA) where: Base-Base interactions energy: -771.304 where: short stacking energy: -333.176 Base-Backbone interact. energy: 2.694 local terms energy: -369.389862 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -68.726 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1241.185866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.185866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.985866 (E_RNA) where: Base-Base interactions energy: -756.098 where: short stacking energy: -311.157 Base-Backbone interact. energy: -2.490 local terms energy: -349.397716 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -75.020 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -88.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1175.698806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.698806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.898806 (E_RNA) where: Base-Base interactions energy: -721.914 where: short stacking energy: -292.372 Base-Backbone interact. energy: -1.615 local terms energy: -315.369530 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1066.669384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.669384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.469384 (E_RNA) where: Base-Base interactions energy: -632.794 where: short stacking energy: -272.832 Base-Backbone interact. energy: 1.366 local terms energy: -302.041591 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -925.695945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.695945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.495945 (E_RNA) where: Base-Base interactions energy: -524.861 where: short stacking energy: -211.413 Base-Backbone interact. energy: -2.343 local terms energy: -265.292026 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -870.243112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.243112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.243112 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -205.181 Base-Backbone interact. energy: -1.935 local terms energy: -253.806846 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: -135.000 (S_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: -852.922890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.922890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.922890 (E_RNA) where: Base-Base interactions energy: -476.081 where: short stacking energy: -215.850 Base-Backbone interact. energy: 3.626 local terms energy: -245.467781 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1398.516587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.516587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.516587 (E_RNA) where: Base-Base interactions energy: -859.766 where: short stacking energy: -367.892 Base-Backbone interact. energy: -2.280 local terms energy: -401.470666 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -74.867 flat angles C4'-P-C4' energy: -86.084 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -104.038 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1362.138674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.138674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.938674 (E_RNA) where: Base-Base interactions energy: -847.814 where: short stacking energy: -381.478 Base-Backbone interact. energy: -1.666 local terms energy: -379.458614 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -103.497 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1335.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.378141 (E_RNA) where: Base-Base interactions energy: -808.485 where: short stacking energy: -354.124 Base-Backbone interact. energy: -0.024 local terms energy: -391.869290 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -80.192 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -111.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1289.223366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.223366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.423366 (E_RNA) where: Base-Base interactions energy: -793.387 where: short stacking energy: -324.013 Base-Backbone interact. energy: -3.383 local terms energy: -355.653421 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1242.515007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.515007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.715007 (E_RNA) where: Base-Base interactions energy: -756.918 where: short stacking energy: -320.782 Base-Backbone interact. energy: -1.191 local terms energy: -347.606292 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -89.040 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1189.903594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.903594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.703594 (E_RNA) where: Base-Base interactions energy: -745.012 where: short stacking energy: -306.326 Base-Backbone interact. energy: -0.692 local terms energy: -310.999494 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1075.621202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.621202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.821202 (E_RNA) where: Base-Base interactions energy: -643.694 where: short stacking energy: -272.663 Base-Backbone interact. energy: 0.357 local terms energy: -304.485133 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -898.449057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.449057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.649057 (E_RNA) where: Base-Base interactions energy: -510.041 where: short stacking energy: -196.227 Base-Backbone interact. energy: -2.172 local terms energy: -249.436132 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -879.714270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.714270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.514270 (E_RNA) where: Base-Base interactions energy: -491.126 where: short stacking energy: -215.934 Base-Backbone interact. energy: 0.813 local terms energy: -256.201543 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -857.221606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.221606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.221606 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -227.248 Base-Backbone interact. energy: 2.184 local terms energy: -239.743882 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1412.704311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.704311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.704311 (E_RNA) where: Base-Base interactions energy: -886.686 where: short stacking energy: -347.977 Base-Backbone interact. energy: 1.414 local terms energy: -392.432643 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -84.213 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -106.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1384.264771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.264771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.464771 (E_RNA) where: Base-Base interactions energy: -851.817 where: short stacking energy: -378.620 Base-Backbone interact. energy: -2.233 local terms energy: -393.415071 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -77.301 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -117.985 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1350.428614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.428614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.428614 (E_RNA) where: Base-Base interactions energy: -838.224 where: short stacking energy: -360.377 Base-Backbone interact. energy: 0.069 local terms energy: -377.273697 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -77.744 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -107.953 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1267.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.913035 (E_RNA) where: Base-Base interactions energy: -778.011 where: short stacking energy: -324.624 Base-Backbone interact. energy: -1.214 local terms energy: -354.688317 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -97.287 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1238.316530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.316530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.316530 (E_RNA) where: Base-Base interactions energy: -755.663 where: short stacking energy: -321.846 Base-Backbone interact. energy: 0.230 local terms energy: -347.883840 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -96.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1154.017311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.017311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.017311 (E_RNA) where: Base-Base interactions energy: -686.367 where: short stacking energy: -270.223 Base-Backbone interact. energy: -2.547 local terms energy: -330.102988 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -72.853 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1074.737259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.737259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.937259 (E_RNA) where: Base-Base interactions energy: -634.080 where: short stacking energy: -263.612 Base-Backbone interact. energy: -0.047 local terms energy: -303.810544 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -907.325775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.325775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.325775 (E_RNA) where: Base-Base interactions energy: -493.748 where: short stacking energy: -217.469 Base-Backbone interact. energy: 1.921 local terms energy: -280.498967 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -881.842692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.842692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.042692 (E_RNA) where: Base-Base interactions energy: -483.195 where: short stacking energy: -213.812 Base-Backbone interact. energy: -1.841 local terms energy: -260.006195 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -848.986644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.986644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.986644 (E_RNA) where: Base-Base interactions energy: -475.889 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.348 local terms energy: -237.749522 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1436.302360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.302360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.502360 (E_RNA) where: Base-Base interactions energy: -895.055 where: short stacking energy: -370.235 Base-Backbone interact. energy: -1.386 local terms energy: -403.061483 where: bonds (distance) C4'-P energy: -74.283 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -111.431 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1362.016925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.016925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.816925 (E_RNA) where: Base-Base interactions energy: -838.316 where: short stacking energy: -368.680 Base-Backbone interact. energy: -1.694 local terms energy: -388.806743 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -70.412 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -110.574 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1320.246022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.246022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.846023 (E_RNA) where: Base-Base interactions energy: -812.667 where: short stacking energy: -367.381 Base-Backbone interact. energy: -1.064 local terms energy: -375.115388 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -72.488 flat angles C4'-P-C4' energy: -81.098 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -109.905 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1307.319986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.319986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.519986 (E_RNA) where: Base-Base interactions energy: -799.154 where: short stacking energy: -348.637 Base-Backbone interact. energy: -0.751 local terms energy: -370.615340 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -86.125 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -100.844 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.100000 Total energy: -1190.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.907653 (E_RNA) where: Base-Base interactions energy: -724.544 where: short stacking energy: -324.728 Base-Backbone interact. energy: -2.422 local terms energy: -331.941584 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1202.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.678602 (E_RNA) where: Base-Base interactions energy: -708.032 where: short stacking energy: -283.083 Base-Backbone interact. energy: -2.001 local terms energy: -357.645481 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -74.792 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -89.407 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1040.748009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.748009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.748009 (E_RNA) where: Base-Base interactions energy: -616.126 where: short stacking energy: -247.830 Base-Backbone interact. energy: -0.997 local terms energy: -288.624700 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -901.917984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.917984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.117984 (E_RNA) where: Base-Base interactions energy: -519.919 where: short stacking energy: -231.485 Base-Backbone interact. energy: -1.011 local terms energy: -253.187661 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -857.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.792826 (E_RNA) where: Base-Base interactions energy: -470.284 where: short stacking energy: -218.823 Base-Backbone interact. energy: -1.851 local terms energy: -259.658052 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: -126.000 (S_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: 396 Temperature: 1.350000 Total energy: -841.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.109902 (E_RNA) where: Base-Base interactions energy: -465.565 where: short stacking energy: -197.232 Base-Backbone interact. energy: -0.167 local terms energy: -246.378180 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1438.673531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.673531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.873531 (E_RNA) where: Base-Base interactions energy: -886.613 where: short stacking energy: -355.845 Base-Backbone interact. energy: -3.159 local terms energy: -412.100592 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -85.803 flat angles C4'-P-C4' energy: -86.442 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -111.035 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1365.785912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.785912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.985912 (E_RNA) where: Base-Base interactions energy: -857.679 where: short stacking energy: -375.004 Base-Backbone interact. energy: -0.611 local terms energy: -370.695290 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -80.423 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -104.634 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1362.496532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.496532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.696532 (E_RNA) where: Base-Base interactions energy: -827.916 where: short stacking energy: -363.287 Base-Backbone interact. energy: -0.866 local terms energy: -396.914527 where: bonds (distance) C4'-P energy: -65.890 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -86.005 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -112.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1295.342882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.342882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.942882 (E_RNA) where: Base-Base interactions energy: -812.861 where: short stacking energy: -373.753 Base-Backbone interact. energy: 0.053 local terms energy: -351.135578 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -101.300 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1186.358417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.358417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.958417 (E_RNA) where: Base-Base interactions energy: -718.204 where: short stacking energy: -299.329 Base-Backbone interact. energy: 0.694 local terms energy: -337.448990 where: bonds (distance) C4'-P energy: -67.031 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1171.752599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.752599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.752599 (E_RNA) where: Base-Base interactions energy: -717.618 where: short stacking energy: -296.460 Base-Backbone interact. energy: -1.106 local terms energy: -318.028833 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -82.563 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1063.907187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.907187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.107187 (E_RNA) where: Base-Base interactions energy: -625.143 where: short stacking energy: -262.508 Base-Backbone interact. energy: -2.350 local terms energy: -299.614638 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -891.703849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.703849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903849 (E_RNA) where: Base-Base interactions energy: -484.074 where: short stacking energy: -213.410 Base-Backbone interact. energy: -0.177 local terms energy: -270.652559 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -872.252464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.252464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.252464 (E_RNA) where: Base-Base interactions energy: -481.130 where: short stacking energy: -217.616 Base-Backbone interact. energy: -1.884 local terms energy: -263.238136 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: -126.000 (S_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: 397 Temperature: 1.350000 Total energy: -835.177683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.177683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.177683 (E_RNA) where: Base-Base interactions energy: -458.834 where: short stacking energy: -195.628 Base-Backbone interact. energy: 0.019 local terms energy: -241.362740 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1430.619481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.619481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.819481 (E_RNA) where: Base-Base interactions energy: -891.591 where: short stacking energy: -370.802 Base-Backbone interact. energy: 0.834 local terms energy: -403.062356 where: bonds (distance) C4'-P energy: -70.673 bonds (distance) P-C4' energy: -80.726 flat angles C4'-P-C4' energy: -87.488 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -102.843 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1355.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.188007 (E_RNA) where: Base-Base interactions energy: -821.662 where: short stacking energy: -366.555 Base-Backbone interact. energy: -0.260 local terms energy: -397.266113 where: bonds (distance) C4'-P energy: -72.737 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -118.905 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1344.572208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.572208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.572208 (E_RNA) where: Base-Base interactions energy: -828.903 where: short stacking energy: -359.898 Base-Backbone interact. energy: -0.280 local terms energy: -380.389931 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1292.888193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.888193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.088193 (E_RNA) where: Base-Base interactions energy: -790.213 where: short stacking energy: -331.317 Base-Backbone interact. energy: -1.373 local terms energy: -364.501930 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -74.197 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -96.912 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.100000 Total energy: -1205.038181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.838181 (E_RNA) where: Base-Base interactions energy: -729.156 where: short stacking energy: -321.654 Base-Backbone interact. energy: 0.594 local terms energy: -343.275894 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -73.676 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -93.044 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1177.542121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.542121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.742121 (E_RNA) where: Base-Base interactions energy: -726.984 where: short stacking energy: -304.184 Base-Backbone interact. energy: -0.015 local terms energy: -313.743413 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1058.727894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.727894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.327894 (E_RNA) where: Base-Base interactions energy: -635.986 where: short stacking energy: -270.049 Base-Backbone interact. energy: 1.245 local terms energy: -292.586298 where: bonds (distance) C4'-P energy: -63.847 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -895.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.936429 (E_RNA) where: Base-Base interactions energy: -493.945 where: short stacking energy: -228.794 Base-Backbone interact. energy: -1.087 local terms energy: -263.904187 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -867.409557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.409557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.809557 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -211.703 Base-Backbone interact. energy: -0.988 local terms energy: -271.559591 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -858.694529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.694529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.694529 (E_RNA) where: Base-Base interactions energy: -482.291 where: short stacking energy: -205.008 Base-Backbone interact. energy: 3.075 local terms energy: -244.479393 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1426.306695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.306695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.506695 (E_RNA) where: Base-Base interactions energy: -899.466 where: short stacking energy: -368.023 Base-Backbone interact. energy: -2.739 local terms energy: -387.302286 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -60.494 tors. eta vs tors. theta energy: -108.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1383.263399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.263399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.463399 (E_RNA) where: Base-Base interactions energy: -846.383 where: short stacking energy: -371.621 Base-Backbone interact. energy: 0.295 local terms energy: -400.375760 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -88.540 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -112.374 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1314.661580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.661580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.861580 (E_RNA) where: Base-Base interactions energy: -827.597 where: short stacking energy: -364.689 Base-Backbone interact. energy: -1.699 local terms energy: -348.565643 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -107.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1279.608696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.608696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.608696 (E_RNA) where: Base-Base interactions energy: -788.862 where: short stacking energy: -332.255 Base-Backbone interact. energy: 0.101 local terms energy: -355.847061 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -75.335 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -92.351 Dist. restrs. and SS energy: -135.000 (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: 399 Temperature: 1.100000 Total energy: -1234.319598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.319598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.519598 (E_RNA) where: Base-Base interactions energy: -744.128 where: short stacking energy: -330.032 Base-Backbone interact. energy: 0.381 local terms energy: -353.772441 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -68.818 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -89.781 Dist. restrs. and SS energy: -136.800 (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: 399 Temperature: 1.150000 Total energy: -1155.438406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.438406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.838406 (E_RNA) where: Base-Base interactions energy: -710.787 where: short stacking energy: -302.470 Base-Backbone interact. energy: 0.649 local terms energy: -315.700091 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1079.221398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.221398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.421398 (E_RNA) where: Base-Base interactions energy: -620.177 where: short stacking energy: -262.541 Base-Backbone interact. energy: 0.561 local terms energy: -322.805065 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -75.533 flat angles P-C4'-P energy: -49.174 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -894.745768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.745768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.745768 (E_RNA) where: Base-Base interactions energy: -500.856 where: short stacking energy: -238.317 Base-Backbone interact. energy: -0.142 local terms energy: -258.747885 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -867.643505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.643505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.643505 (E_RNA) where: Base-Base interactions energy: -472.282 where: short stacking energy: -207.886 Base-Backbone interact. energy: -0.392 local terms energy: -259.969500 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -825.108691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.108691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.108691 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -190.055 Base-Backbone interact. energy: 3.045 local terms energy: -259.762263 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1427.325916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.325916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.325916 (E_RNA) where: Base-Base interactions energy: -907.882 where: short stacking energy: -371.307 Base-Backbone interact. energy: -1.541 local terms energy: -382.902558 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -102.690 Dist. restrs. and SS energy: -135.000 (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: 400 Temperature: 0.950000 Total energy: -1383.359301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.359301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.359301 (E_RNA) where: Base-Base interactions energy: -840.579 where: short stacking energy: -362.915 Base-Backbone interact. energy: -0.910 local terms energy: -406.870826 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -88.526 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -117.220 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1321.364229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.364229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.164229 (E_RNA) where: Base-Base interactions energy: -818.979 where: short stacking energy: -344.216 Base-Backbone interact. energy: -0.999 local terms energy: -368.186871 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -67.217 flat angles C4'-P-C4' energy: -74.601 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -102.360 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1324.076950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.076950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.276950 (E_RNA) where: Base-Base interactions energy: -804.486 where: short stacking energy: -338.771 Base-Backbone interact. energy: -1.041 local terms energy: -381.749477 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -110.585 Dist. restrs. and SS energy: -136.800 (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: 400 Temperature: 1.100000 Total energy: -1212.462744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.462744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.462744 (E_RNA) where: Base-Base interactions energy: -742.757 where: short stacking energy: -313.734 Base-Backbone interact. energy: -2.023 local terms energy: -332.681857 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -74.612 flat angles C4'-P-C4' energy: -81.845 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1150.831993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.831993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.631993 (E_RNA) where: Base-Base interactions energy: -673.566 where: short stacking energy: -281.879 Base-Backbone interact. energy: -0.359 local terms energy: -343.707260 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -81.320 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1054.060868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.060868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.860868 (E_RNA) where: Base-Base interactions energy: -627.483 where: short stacking energy: -264.440 Base-Backbone interact. energy: -2.263 local terms energy: -291.114383 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -67.953 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -882.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.511350 (E_RNA) where: Base-Base interactions energy: -465.590 where: short stacking energy: -202.799 Base-Backbone interact. energy: 3.545 local terms energy: -283.466545 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -840.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.608796 (E_RNA) where: Base-Base interactions energy: -457.856 where: short stacking energy: -194.125 Base-Backbone interact. energy: -0.025 local terms energy: -247.728072 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: -135.000 (S_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: 400 Temperature: 1.350000 Total energy: -834.574380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.574380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.374380 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -186.104 Base-Backbone interact. energy: -0.678 local terms energy: -247.646262 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1419.014128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.014128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.214128 (E_RNA) where: Base-Base interactions energy: -902.680 where: short stacking energy: -360.956 Base-Backbone interact. energy: -1.983 local terms energy: -377.551695 where: bonds (distance) C4'-P energy: -75.925 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -82.012 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1348.148430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.148430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.148430 (E_RNA) where: Base-Base interactions energy: -825.633 where: short stacking energy: -352.498 Base-Backbone interact. energy: -1.004 local terms energy: -386.511771 where: bonds (distance) C4'-P energy: -76.090 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -84.749 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -101.828 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1309.029536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.029536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.229536 (E_RNA) where: Base-Base interactions energy: -799.225 where: short stacking energy: -358.887 Base-Backbone interact. energy: -0.775 local terms energy: -372.229981 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -77.929 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -114.052 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1293.999411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.999411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.599411 (E_RNA) where: Base-Base interactions energy: -799.760 where: short stacking energy: -352.755 Base-Backbone interact. energy: -0.695 local terms energy: -362.144670 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -106.251 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1198.293876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.293876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.293876 (E_RNA) where: Base-Base interactions energy: -730.560 where: short stacking energy: -293.023 Base-Backbone interact. energy: 1.830 local terms energy: -334.563772 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1089.862375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.862375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662375 (E_RNA) where: Base-Base interactions energy: -648.690 where: short stacking energy: -284.650 Base-Backbone interact. energy: -0.381 local terms energy: -307.591565 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: -133.200 (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: 401 Temperature: 1.200000 Total energy: -1121.266896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.266896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.266896 (E_RNA) where: Base-Base interactions energy: -701.899 where: short stacking energy: -275.170 Base-Backbone interact. energy: -1.896 local terms energy: -282.471855 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -914.591353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.591353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.391353 (E_RNA) where: Base-Base interactions energy: -506.379 where: short stacking energy: -252.250 Base-Backbone interact. energy: -1.452 local terms energy: -273.559834 where: bonds (distance) C4'-P energy: -66.068 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -835.976150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.976150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.776150 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -199.403 Base-Backbone interact. energy: 5.091 local terms energy: -270.597298 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -847.145151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.145151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.745151 (E_RNA) where: Base-Base interactions energy: -457.824 where: short stacking energy: -211.839 Base-Backbone interact. energy: -1.062 local terms energy: -256.859311 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1426.910837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.110837 (E_RNA) where: Base-Base interactions energy: -902.041 where: short stacking energy: -378.457 Base-Backbone interact. energy: -0.718 local terms energy: -387.351025 where: bonds (distance) C4'-P energy: -73.801 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -86.768 flat angles P-C4'-P energy: -59.624 tors. eta vs tors. theta energy: -103.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1351.324616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.324616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.324616 (E_RNA) where: Base-Base interactions energy: -858.223 where: short stacking energy: -351.869 Base-Backbone interact. energy: -1.683 local terms energy: -356.418405 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1332.647316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.647316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.647316 (E_RNA) where: Base-Base interactions energy: -818.388 where: short stacking energy: -347.930 Base-Backbone interact. energy: -1.245 local terms energy: -378.014615 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -108.639 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1268.044288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.044288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.044288 (E_RNA) where: Base-Base interactions energy: -775.124 where: short stacking energy: -323.290 Base-Backbone interact. energy: -1.258 local terms energy: -356.662853 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -98.535 Dist. restrs. and SS energy: -135.000 (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: 402 Temperature: 1.100000 Total energy: -1226.839648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.839648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.639648 (E_RNA) where: Base-Base interactions energy: -742.766 where: short stacking energy: -296.562 Base-Backbone interact. energy: 0.196 local terms energy: -351.069259 where: bonds (distance) C4'-P energy: -71.297 bonds (distance) P-C4' energy: -75.101 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1124.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.982839 (E_RNA) where: Base-Base interactions energy: -671.820 where: short stacking energy: -291.201 Base-Backbone interact. energy: 1.696 local terms energy: -320.858977 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -81.451 Dist. restrs. and SS energy: -133.200 (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: 402 Temperature: 1.200000 Total energy: -1109.109472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.109472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.909472 (E_RNA) where: Base-Base interactions energy: -673.001 where: short stacking energy: -268.970 Base-Backbone interact. energy: -1.073 local terms energy: -301.834847 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -886.540283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.540283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.540283 (E_RNA) where: Base-Base interactions energy: -496.410 where: short stacking energy: -230.358 Base-Backbone interact. energy: -1.849 local terms energy: -253.281768 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -877.305521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.305521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.105521 (E_RNA) where: Base-Base interactions energy: -483.021 where: short stacking energy: -213.906 Base-Backbone interact. energy: -0.799 local terms energy: -260.285349 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -817.546936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.546936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.746936 (E_RNA) where: Base-Base interactions energy: -448.707 where: short stacking energy: -198.762 Base-Backbone interact. energy: -0.587 local terms energy: -231.452980 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1444.798541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.798541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.998541 (E_RNA) where: Base-Base interactions energy: -921.460 where: short stacking energy: -385.916 Base-Backbone interact. energy: -5.068 local terms energy: -381.470684 where: bonds (distance) C4'-P energy: -64.688 bonds (distance) P-C4' energy: -76.242 flat angles C4'-P-C4' energy: -73.958 flat angles P-C4'-P energy: -57.072 tors. eta vs tors. theta energy: -109.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1371.636070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.636070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.636070 (E_RNA) where: Base-Base interactions energy: -871.741 where: short stacking energy: -365.250 Base-Backbone interact. energy: -0.273 local terms energy: -364.622027 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -99.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1324.395340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.395340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.395340 (E_RNA) where: Base-Base interactions energy: -816.853 where: short stacking energy: -351.411 Base-Backbone interact. energy: -1.105 local terms energy: -371.437061 where: bonds (distance) C4'-P energy: -70.867 bonds (distance) P-C4' energy: -76.101 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1274.758458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.758458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.758458 (E_RNA) where: Base-Base interactions energy: -770.290 where: short stacking energy: -343.210 Base-Backbone interact. energy: 0.760 local terms energy: -370.228550 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -98.671 Dist. restrs. and SS energy: -135.000 (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: 403 Temperature: 1.100000 Total energy: -1176.820327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.820327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.820327 (E_RNA) where: Base-Base interactions energy: -730.166 where: short stacking energy: -304.451 Base-Backbone interact. energy: 0.427 local terms energy: -312.080776 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1125.136962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.136962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.336962 (E_RNA) where: Base-Base interactions energy: -650.326 where: short stacking energy: -281.558 Base-Backbone interact. energy: -0.406 local terms energy: -337.604526 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1143.508972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.508972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.108972 (E_RNA) where: Base-Base interactions energy: -696.167 where: short stacking energy: -305.970 Base-Backbone interact. energy: -1.050 local terms energy: -314.891677 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -876.500651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.500651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.300651 (E_RNA) where: Base-Base interactions energy: -500.299 where: short stacking energy: -214.225 Base-Backbone interact. energy: -0.024 local terms energy: -242.977584 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -865.370367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.370367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.770367 (E_RNA) where: Base-Base interactions energy: -461.639 where: short stacking energy: -205.011 Base-Backbone interact. energy: -1.325 local terms energy: -272.806268 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -69.543 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -842.125703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.125703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.125703 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -202.100 Base-Backbone interact. energy: 0.395 local terms energy: -269.122060 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1437.267889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.267889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.467889 (E_RNA) where: Base-Base interactions energy: -915.658 where: short stacking energy: -374.077 Base-Backbone interact. energy: -0.620 local terms energy: -384.189407 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -82.204 flat angles P-C4'-P energy: -58.971 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1366.307440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.307440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.307440 (E_RNA) where: Base-Base interactions energy: -833.108 where: short stacking energy: -375.036 Base-Backbone interact. energy: -1.831 local terms energy: -396.368612 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -88.170 flat angles P-C4'-P energy: -62.359 tors. eta vs tors. theta energy: -106.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1329.263742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.263742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.463742 (E_RNA) where: Base-Base interactions energy: -806.202 where: short stacking energy: -334.854 Base-Backbone interact. energy: -1.927 local terms energy: -384.335060 where: bonds (distance) C4'-P energy: -78.035 bonds (distance) P-C4' energy: -73.446 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -97.315 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1276.865054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.865054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.065054 (E_RNA) where: Base-Base interactions energy: -769.981 where: short stacking energy: -335.267 Base-Backbone interact. energy: -2.026 local terms energy: -368.057784 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -103.492 Dist. restrs. and SS energy: -136.800 (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: 404 Temperature: 1.100000 Total energy: -1201.847816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.847816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.447816 (E_RNA) where: Base-Base interactions energy: -747.160 where: short stacking energy: -308.091 Base-Backbone interact. energy: -0.034 local terms energy: -323.254240 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1085.721234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.721234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.521234 (E_RNA) where: Base-Base interactions energy: -650.303 where: short stacking energy: -257.110 Base-Backbone interact. energy: 1.511 local terms energy: -303.729093 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: -133.200 (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: 404 Temperature: 1.200000 Total energy: -1111.234880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.234880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.034880 (E_RNA) where: Base-Base interactions energy: -684.074 where: short stacking energy: -299.798 Base-Backbone interact. energy: -2.094 local terms energy: -291.866357 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -875.632477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.632477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.832477 (E_RNA) where: Base-Base interactions energy: -474.538 where: short stacking energy: -201.486 Base-Backbone interact. energy: 2.077 local terms energy: -266.371923 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -878.188326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.188326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.188326 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -226.166 Base-Backbone interact. energy: -0.515 local terms energy: -249.718794 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -135.000 (S_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: 404 Temperature: 1.350000 Total energy: -850.637435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.637435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.837435 (E_RNA) where: Base-Base interactions energy: -471.525 where: short stacking energy: -217.420 Base-Backbone interact. energy: 4.547 local terms energy: -255.858685 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1421.427352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.427352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.627352 (E_RNA) where: Base-Base interactions energy: -883.547 where: short stacking energy: -373.314 Base-Backbone interact. energy: -2.162 local terms energy: -398.918507 where: bonds (distance) C4'-P energy: -76.908 bonds (distance) P-C4' energy: -76.399 flat angles C4'-P-C4' energy: -81.959 flat angles P-C4'-P energy: -61.012 tors. eta vs tors. theta energy: -102.641 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1356.098986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.098986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.098986 (E_RNA) where: Base-Base interactions energy: -826.908 where: short stacking energy: -367.448 Base-Backbone interact. energy: -0.620 local terms energy: -393.570941 where: bonds (distance) C4'-P energy: -83.649 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -83.478 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -100.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1333.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.583612 (E_RNA) where: Base-Base interactions energy: -814.399 where: short stacking energy: -357.840 Base-Backbone interact. energy: -0.680 local terms energy: -381.504736 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -89.140 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -104.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1244.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.699026 (E_RNA) where: Base-Base interactions energy: -764.156 where: short stacking energy: -327.265 Base-Backbone interact. energy: 1.951 local terms energy: -345.494027 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -95.942 Dist. restrs. and SS energy: -136.800 (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: 405 Temperature: 1.100000 Total energy: -1195.321123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.321123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.121123 (E_RNA) where: Base-Base interactions energy: -731.552 where: short stacking energy: -309.621 Base-Backbone interact. energy: -3.455 local terms energy: -327.114942 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -52.130 tors. eta vs tors. theta energy: -84.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1100.273073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.273073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.273073 (E_RNA) where: Base-Base interactions energy: -650.643 where: short stacking energy: -293.311 Base-Backbone interact. energy: -0.487 local terms energy: -314.142767 where: bonds (distance) C4'-P energy: -65.986 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1052.543719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.543719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.143719 (E_RNA) where: Base-Base interactions energy: -644.723 where: short stacking energy: -275.197 Base-Backbone interact. energy: 0.032 local terms energy: -276.452643 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -897.866746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.866746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.666746 (E_RNA) where: Base-Base interactions energy: -498.762 where: short stacking energy: -208.737 Base-Backbone interact. energy: -0.453 local terms energy: -265.451404 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -875.706102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.506102 (E_RNA) where: Base-Base interactions energy: -464.404 where: short stacking energy: -190.601 Base-Backbone interact. energy: -2.074 local terms energy: -276.028010 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -851.005118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.005118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.005118 (E_RNA) where: Base-Base interactions energy: -494.960 where: short stacking energy: -204.530 Base-Backbone interact. energy: -2.124 local terms energy: -218.921402 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1421.033314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.033314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.033314 (E_RNA) where: Base-Base interactions energy: -895.534 where: short stacking energy: -376.140 Base-Backbone interact. energy: -3.030 local terms energy: -387.469419 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -76.161 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -104.445 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1354.652431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.652431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.852431 (E_RNA) where: Base-Base interactions energy: -838.927 where: short stacking energy: -339.715 Base-Backbone interact. energy: 1.357 local terms energy: -380.282242 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -68.730 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -103.335 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1362.382130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.382130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.582130 (E_RNA) where: Base-Base interactions energy: -834.386 where: short stacking energy: -366.015 Base-Backbone interact. energy: -1.012 local terms energy: -390.183863 where: bonds (distance) C4'-P energy: -69.654 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -56.536 tors. eta vs tors. theta energy: -105.627 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1253.341493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.341493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.341493 (E_RNA) where: Base-Base interactions energy: -761.881 where: short stacking energy: -324.032 Base-Backbone interact. energy: -1.483 local terms energy: -354.977513 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -92.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1146.631083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.631083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.831083 (E_RNA) where: Base-Base interactions energy: -654.795 where: short stacking energy: -293.234 Base-Backbone interact. energy: -1.027 local terms energy: -354.008773 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -75.316 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1180.321992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.521992 (E_RNA) where: Base-Base interactions energy: -744.858 where: short stacking energy: -296.887 Base-Backbone interact. energy: 0.512 local terms energy: -299.175979 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -64.539 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -71.532 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1045.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.890557 (E_RNA) where: Base-Base interactions energy: -635.346 where: short stacking energy: -267.488 Base-Backbone interact. energy: 1.221 local terms energy: -276.766077 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -892.550948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.550948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.350948 (E_RNA) where: Base-Base interactions energy: -491.763 where: short stacking energy: -203.567 Base-Backbone interact. energy: -1.040 local terms energy: -266.548038 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -869.814089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.814089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.014089 (E_RNA) where: Base-Base interactions energy: -475.643 where: short stacking energy: -196.468 Base-Backbone interact. energy: 0.171 local terms energy: -257.541615 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -815.926091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.926091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.526091 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -176.703 Base-Backbone interact. energy: 0.369 local terms energy: -235.538622 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1434.206376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.206376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.406376 (E_RNA) where: Base-Base interactions energy: -915.262 where: short stacking energy: -369.637 Base-Backbone interact. energy: 0.042 local terms energy: -382.186365 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -57.238 tors. eta vs tors. theta energy: -106.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1347.134967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.134967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.934967 (E_RNA) where: Base-Base interactions energy: -837.922 where: short stacking energy: -387.419 Base-Backbone interact. energy: -1.336 local terms energy: -374.676880 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -109.044 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1330.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.041083 (E_RNA) where: Base-Base interactions energy: -824.293 where: short stacking energy: -350.015 Base-Backbone interact. energy: -1.324 local terms energy: -369.423392 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -96.091 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1259.309375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.309375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.509375 (E_RNA) where: Base-Base interactions energy: -751.412 where: short stacking energy: -323.118 Base-Backbone interact. energy: 2.230 local terms energy: -373.327405 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -96.096 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1120.660437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.660437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.260437 (E_RNA) where: Base-Base interactions energy: -671.165 where: short stacking energy: -287.310 Base-Backbone interact. energy: 2.047 local terms energy: -320.142258 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1202.240892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.240892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.240892 (E_RNA) where: Base-Base interactions energy: -725.632 where: short stacking energy: -323.607 Base-Backbone interact. energy: -0.376 local terms energy: -350.233296 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -97.261 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1058.169471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.169471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.169471 (E_RNA) where: Base-Base interactions energy: -627.215 where: short stacking energy: -271.557 Base-Backbone interact. energy: -2.000 local terms energy: -293.953889 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -905.826940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.826940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.826940 (E_RNA) where: Base-Base interactions energy: -483.782 where: short stacking energy: -213.419 Base-Backbone interact. energy: 3.455 local terms energy: -290.499814 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -72.113 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -877.036266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.036266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.036266 (E_RNA) where: Base-Base interactions energy: -474.334 where: short stacking energy: -205.853 Base-Backbone interact. energy: 2.402 local terms energy: -270.104151 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: -135.000 (S_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: 407 Temperature: 1.350000 Total energy: -832.522616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.522616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.722616 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -189.977 Base-Backbone interact. energy: 0.732 local terms energy: -249.416348 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1419.817539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.817539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.617539 (E_RNA) where: Base-Base interactions energy: -877.902 where: short stacking energy: -370.526 Base-Backbone interact. energy: -3.317 local terms energy: -405.398207 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -98.971 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1316.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.646526 (E_RNA) where: Base-Base interactions energy: -803.015 where: short stacking energy: -342.499 Base-Backbone interact. energy: 0.192 local terms energy: -376.824366 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -87.813 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -94.048 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1336.332381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.332381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.332381 (E_RNA) where: Base-Base interactions energy: -821.488 where: short stacking energy: -353.961 Base-Backbone interact. energy: -1.173 local terms energy: -378.670964 where: bonds (distance) C4'-P energy: -74.525 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -99.716 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1296.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.983940 (E_RNA) where: Base-Base interactions energy: -811.337 where: short stacking energy: -364.297 Base-Backbone interact. energy: 0.939 local terms energy: -351.586177 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -108.427 Dist. restrs. and SS energy: -135.000 (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: 408 Temperature: 1.100000 Total energy: -1191.441193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.441193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.641193 (E_RNA) where: Base-Base interactions energy: -721.395 where: short stacking energy: -290.162 Base-Backbone interact. energy: -0.739 local terms energy: -332.507744 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -76.147 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1118.697201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.697201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.897201 (E_RNA) where: Base-Base interactions energy: -658.576 where: short stacking energy: -294.482 Base-Backbone interact. energy: -0.787 local terms energy: -322.534067 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1037.590535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.590535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.790535 (E_RNA) where: Base-Base interactions energy: -588.448 where: short stacking energy: -247.334 Base-Backbone interact. energy: -0.919 local terms energy: -320.422659 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -900.617416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.617416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.417416 (E_RNA) where: Base-Base interactions energy: -474.097 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.990 local terms energy: -292.330472 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -871.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.491009 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -207.374 Base-Backbone interact. energy: 2.311 local terms energy: -269.485503 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -859.550413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.550413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.550413 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -192.713 Base-Backbone interact. energy: -1.429 local terms energy: -271.583849 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1425.082895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.082895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.882895 (E_RNA) where: Base-Base interactions energy: -890.479 where: short stacking energy: -369.232 Base-Backbone interact. energy: -2.047 local terms energy: -399.356972 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -86.058 flat angles P-C4'-P energy: -61.219 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1362.959016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.959016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.759016 (E_RNA) where: Base-Base interactions energy: -838.701 where: short stacking energy: -376.185 Base-Backbone interact. energy: 0.139 local terms energy: -391.196455 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -77.230 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -108.539 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1304.635500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.635500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.635500 (E_RNA) where: Base-Base interactions energy: -791.106 where: short stacking energy: -346.888 Base-Backbone interact. energy: -1.708 local terms energy: -376.821159 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1289.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.188306 (E_RNA) where: Base-Base interactions energy: -762.366 where: short stacking energy: -342.447 Base-Backbone interact. energy: 0.388 local terms energy: -394.209581 where: bonds (distance) C4'-P energy: -77.750 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -65.628 tors. eta vs tors. theta energy: -106.323 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1216.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.186250 (E_RNA) where: Base-Base interactions energy: -735.438 where: short stacking energy: -304.492 Base-Backbone interact. energy: -2.631 local terms energy: -345.117188 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -89.692 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1101.877354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.077354 (E_RNA) where: Base-Base interactions energy: -660.487 where: short stacking energy: -273.625 Base-Backbone interact. energy: -1.407 local terms energy: -312.182486 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1067.727768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.727768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.927768 (E_RNA) where: Base-Base interactions energy: -633.676 where: short stacking energy: -263.000 Base-Backbone interact. energy: 0.077 local terms energy: -297.328649 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -873.643707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.843707 (E_RNA) where: Base-Base interactions energy: -486.939 where: short stacking energy: -216.696 Base-Backbone interact. energy: -0.320 local terms energy: -249.584612 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -890.140687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.140687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.340687 (E_RNA) where: Base-Base interactions energy: -480.412 where: short stacking energy: -197.066 Base-Backbone interact. energy: 1.293 local terms energy: -274.221213 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -74.891 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -820.132607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.132607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.932607 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -179.527 Base-Backbone interact. energy: 0.102 local terms energy: -235.138174 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1413.976176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.176176 (E_RNA) where: Base-Base interactions energy: -886.724 where: short stacking energy: -394.763 Base-Backbone interact. energy: 1.192 local terms energy: -391.644279 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -76.950 flat angles C4'-P-C4' energy: -82.834 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -105.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1370.667870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.667870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.667870 (E_RNA) where: Base-Base interactions energy: -854.770 where: short stacking energy: -375.480 Base-Backbone interact. energy: -1.047 local terms energy: -379.851345 where: bonds (distance) C4'-P energy: -75.407 bonds (distance) P-C4' energy: -68.657 flat angles C4'-P-C4' energy: -70.349 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -112.040 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1324.020947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.020947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.220947 (E_RNA) where: Base-Base interactions energy: -826.103 where: short stacking energy: -371.781 Base-Backbone interact. energy: -0.526 local terms energy: -360.591667 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -76.610 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -105.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1273.358775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.358775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.158775 (E_RNA) where: Base-Base interactions energy: -799.076 where: short stacking energy: -326.984 Base-Backbone interact. energy: -2.038 local terms energy: -339.045237 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1223.875465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.875465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.875465 (E_RNA) where: Base-Base interactions energy: -759.204 where: short stacking energy: -330.254 Base-Backbone interact. energy: 1.718 local terms energy: -331.388671 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -78.933 flat angles P-C4'-P energy: -56.557 tors. eta vs tors. theta energy: -89.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1122.829671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.829671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.829671 (E_RNA) where: Base-Base interactions energy: -684.764 where: short stacking energy: -277.881 Base-Backbone interact. energy: -1.984 local terms energy: -301.081509 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1047.401769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.401769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.201769 (E_RNA) where: Base-Base interactions energy: -598.719 where: short stacking energy: -265.533 Base-Backbone interact. energy: -0.576 local terms energy: -314.907233 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -905.973096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.973096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.973096 (E_RNA) where: Base-Base interactions energy: -513.109 where: short stacking energy: -231.101 Base-Backbone interact. energy: -2.110 local terms energy: -255.754676 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -873.601527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.601527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.401527 (E_RNA) where: Base-Base interactions energy: -504.665 where: short stacking energy: -220.371 Base-Backbone interact. energy: 0.214 local terms energy: -235.951078 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -879.141804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.141804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.341804 (E_RNA) where: Base-Base interactions energy: -463.987 where: short stacking energy: -194.063 Base-Backbone interact. energy: 1.367 local terms energy: -279.721704 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1410.352443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.352443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.352443 (E_RNA) where: Base-Base interactions energy: -901.030 where: short stacking energy: -374.953 Base-Backbone interact. energy: -0.089 local terms energy: -374.233777 where: bonds (distance) C4'-P energy: -76.431 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -80.639 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: -135.000 (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: 411 Temperature: 0.950000 Total energy: -1330.094081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.094081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.094081 (E_RNA) where: Base-Base interactions energy: -816.946 where: short stacking energy: -368.976 Base-Backbone interact. energy: -0.232 local terms energy: -377.915685 where: bonds (distance) C4'-P energy: -71.765 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -58.022 tors. eta vs tors. theta energy: -101.019 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1336.708965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.708965 (E_RNA) where: Base-Base interactions energy: -798.308 where: short stacking energy: -356.955 Base-Backbone interact. energy: -2.510 local terms energy: -400.890160 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -85.660 flat angles P-C4'-P energy: -59.200 tors. eta vs tors. theta energy: -108.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1251.759358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.759358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.959358 (E_RNA) where: Base-Base interactions energy: -764.626 where: short stacking energy: -316.595 Base-Backbone interact. energy: 0.878 local terms energy: -351.212007 where: bonds (distance) C4'-P energy: -59.799 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: -136.800 (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: 411 Temperature: 1.100000 Total energy: -1200.653346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.653346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.853346 (E_RNA) where: Base-Base interactions energy: -729.484 where: short stacking energy: -304.094 Base-Backbone interact. energy: 0.775 local terms energy: -335.144617 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -91.742 Dist. restrs. and SS energy: -136.800 (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: 411 Temperature: 1.150000 Total energy: -1084.029399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.029399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.029399 (E_RNA) where: Base-Base interactions energy: -626.699 where: short stacking energy: -278.427 Base-Backbone interact. energy: -0.056 local terms energy: -322.274135 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -76.681 Dist. restrs. and SS energy: -135.000 (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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1095.003881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.003881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.603881 (E_RNA) where: Base-Base interactions energy: -635.781 where: short stacking energy: -276.413 Base-Backbone interact. energy: 0.399 local terms energy: -328.221873 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -922.192923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.192923 (E_RNA) where: Base-Base interactions energy: -504.274 where: short stacking energy: -232.745 Base-Backbone interact. energy: -3.997 local terms energy: -278.922113 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -873.357204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.157204 (E_RNA) where: Base-Base interactions energy: -486.789 where: short stacking energy: -216.165 Base-Backbone interact. energy: 0.758 local terms energy: -254.126733 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -841.580554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.580554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.580554 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -193.582 Base-Backbone interact. energy: 1.289 local terms energy: -282.582972 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1417.756096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.756096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.956096 (E_RNA) where: Base-Base interactions energy: -899.130 where: short stacking energy: -376.211 Base-Backbone interact. energy: 2.546 local terms energy: -384.372308 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -57.844 tors. eta vs tors. theta energy: -100.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1349.716914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.716914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.916914 (E_RNA) where: Base-Base interactions energy: -819.401 where: short stacking energy: -390.401 Base-Backbone interact. energy: -0.495 local terms energy: -393.020876 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -115.190 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1304.579171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.579171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.579171 (E_RNA) where: Base-Base interactions energy: -786.175 where: short stacking energy: -343.837 Base-Backbone interact. energy: -1.083 local terms energy: -382.321461 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -77.108 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -102.429 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1270.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.626325 (E_RNA) where: Base-Base interactions energy: -796.619 where: short stacking energy: -343.143 Base-Backbone interact. energy: 2.097 local terms energy: -343.104058 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -84.853 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -92.672 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1222.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.930013 (E_RNA) where: Base-Base interactions energy: -758.751 where: short stacking energy: -319.750 Base-Backbone interact. energy: -2.130 local terms energy: -327.048618 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -83.894 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -82.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1120.876246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.876246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.276246 (E_RNA) where: Base-Base interactions energy: -680.069 where: short stacking energy: -295.241 Base-Backbone interact. energy: 2.119 local terms energy: -313.326486 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1083.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.481886 (E_RNA) where: Base-Base interactions energy: -645.273 where: short stacking energy: -283.284 Base-Backbone interact. energy: 0.120 local terms energy: -305.329281 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -914.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.068761 (E_RNA) where: Base-Base interactions energy: -496.491 where: short stacking energy: -221.472 Base-Backbone interact. energy: -1.247 local terms energy: -281.330417 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -856.523793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.523793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.923793 (E_RNA) where: Base-Base interactions energy: -476.582 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.858 local terms energy: -249.484447 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -847.769628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.769628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.569628 (E_RNA) where: Base-Base interactions energy: -500.823 where: short stacking energy: -216.965 Base-Backbone interact. energy: -1.681 local terms energy: -212.065911 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1425.616166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.616166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.616166 (E_RNA) where: Base-Base interactions energy: -898.854 where: short stacking energy: -383.807 Base-Backbone interact. energy: -3.304 local terms energy: -388.458071 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -103.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1347.980592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.980592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.180592 (E_RNA) where: Base-Base interactions energy: -828.311 where: short stacking energy: -367.986 Base-Backbone interact. energy: -1.472 local terms energy: -381.397258 where: bonds (distance) C4'-P energy: -74.599 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -82.043 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1326.005264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.005264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.005264 (E_RNA) where: Base-Base interactions energy: -810.691 where: short stacking energy: -368.153 Base-Backbone interact. energy: -0.248 local terms energy: -380.066421 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -110.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1284.534442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.534442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.534442 (E_RNA) where: Base-Base interactions energy: -797.899 where: short stacking energy: -325.290 Base-Backbone interact. energy: -0.999 local terms energy: -350.636497 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -92.986 Dist. restrs. and SS energy: -135.000 (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: 413 Temperature: 1.100000 Total energy: -1225.548973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.548973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.148973 (E_RNA) where: Base-Base interactions energy: -727.571 where: short stacking energy: -314.498 Base-Backbone interact. energy: 1.178 local terms energy: -367.755594 where: bonds (distance) C4'-P energy: -71.015 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -82.116 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1111.640391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.640391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.440391 (E_RNA) where: Base-Base interactions energy: -675.488 where: short stacking energy: -272.273 Base-Backbone interact. energy: 3.317 local terms energy: -306.268845 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: -133.200 (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: 413 Temperature: 1.200000 Total energy: -1058.969942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.969942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.969942 (E_RNA) where: Base-Base interactions energy: -629.784 where: short stacking energy: -262.194 Base-Backbone interact. energy: -1.255 local terms energy: -292.931234 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -892.373958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.373958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.573958 (E_RNA) where: Base-Base interactions energy: -465.664 where: short stacking energy: -210.627 Base-Backbone interact. energy: 1.187 local terms energy: -300.097324 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -872.284686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.284686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.884686 (E_RNA) where: Base-Base interactions energy: -465.014 where: short stacking energy: -212.812 Base-Backbone interact. energy: 0.496 local terms energy: -276.366927 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -841.202158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.202158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.402158 (E_RNA) where: Base-Base interactions energy: -469.933 where: short stacking energy: -200.498 Base-Backbone interact. energy: 2.918 local terms energy: -237.387046 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1414.444547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.444547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.644547 (E_RNA) where: Base-Base interactions energy: -890.656 where: short stacking energy: -373.421 Base-Backbone interact. energy: 1.225 local terms energy: -388.213875 where: bonds (distance) C4'-P energy: -73.700 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -78.668 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -101.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1342.595016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.595016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.595016 (E_RNA) where: Base-Base interactions energy: -824.550 where: short stacking energy: -350.024 Base-Backbone interact. energy: -0.821 local terms energy: -382.224596 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -76.992 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -98.755 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1315.567745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.567745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.767745 (E_RNA) where: Base-Base interactions energy: -801.071 where: short stacking energy: -371.579 Base-Backbone interact. energy: 1.075 local terms energy: -378.772383 where: bonds (distance) C4'-P energy: -73.195 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -110.888 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1285.532059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.532059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.532059 (E_RNA) where: Base-Base interactions energy: -800.111 where: short stacking energy: -349.233 Base-Backbone interact. energy: -0.081 local terms energy: -350.339458 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -94.424 Dist. restrs. and SS energy: -135.000 (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: 414 Temperature: 1.100000 Total energy: -1203.618774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.618774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.418774 (E_RNA) where: Base-Base interactions energy: -713.810 where: short stacking energy: -306.403 Base-Backbone interact. energy: 1.404 local terms energy: -358.013487 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -76.683 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -93.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1109.480510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.480510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.680510 (E_RNA) where: Base-Base interactions energy: -652.565 where: short stacking energy: -269.917 Base-Backbone interact. energy: 7.704 local terms energy: -327.819261 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1094.536797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.536797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.336797 (E_RNA) where: Base-Base interactions energy: -663.648 where: short stacking energy: -268.600 Base-Backbone interact. energy: -1.077 local terms energy: -296.612343 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -62.368 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -895.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.244083 (E_RNA) where: Base-Base interactions energy: -480.293 where: short stacking energy: -218.505 Base-Backbone interact. energy: 2.733 local terms energy: -284.684013 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -77.460 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -869.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.600527 (E_RNA) where: Base-Base interactions energy: -460.241 where: short stacking energy: -204.533 Base-Backbone interact. energy: -0.661 local terms energy: -273.699054 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -836.193828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.193828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.993828 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -199.031 Base-Backbone interact. energy: 1.975 local terms energy: -254.063905 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1412.377110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.577110 (E_RNA) where: Base-Base interactions energy: -903.012 where: short stacking energy: -372.497 Base-Backbone interact. energy: -2.830 local terms energy: -369.735280 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -68.665 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1345.829864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.829864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.829864 (E_RNA) where: Base-Base interactions energy: -826.733 where: short stacking energy: -358.210 Base-Backbone interact. energy: -2.094 local terms energy: -382.002418 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -56.197 tors. eta vs tors. theta energy: -106.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1338.023295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.023295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.223295 (E_RNA) where: Base-Base interactions energy: -833.218 where: short stacking energy: -352.335 Base-Backbone interact. energy: -2.917 local terms energy: -365.087737 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1300.448931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.448931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.248931 (E_RNA) where: Base-Base interactions energy: -820.792 where: short stacking energy: -333.998 Base-Backbone interact. energy: 2.812 local terms energy: -349.268992 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -97.555 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1198.963342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.963342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.163342 (E_RNA) where: Base-Base interactions energy: -720.766 where: short stacking energy: -304.576 Base-Backbone interact. energy: -1.236 local terms energy: -340.161195 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1112.625021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.625021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.625021 (E_RNA) where: Base-Base interactions energy: -642.742 where: short stacking energy: -278.428 Base-Backbone interact. energy: 0.832 local terms energy: -335.715606 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -78.114 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1101.310387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.310387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.110387 (E_RNA) where: Base-Base interactions energy: -657.453 where: short stacking energy: -279.583 Base-Backbone interact. energy: -1.481 local terms energy: -309.176806 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -894.567108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.567108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.767108 (E_RNA) where: Base-Base interactions energy: -492.118 where: short stacking energy: -215.618 Base-Backbone interact. energy: -1.346 local terms energy: -264.303998 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -858.946242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.946242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.746242 (E_RNA) where: Base-Base interactions energy: -495.629 where: short stacking energy: -193.807 Base-Backbone interact. energy: -2.134 local terms energy: -227.983045 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -832.753536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.753536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.553536 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -198.245 Base-Backbone interact. energy: 1.853 local terms energy: -260.048958 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1417.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.736546 (E_RNA) where: Base-Base interactions energy: -888.032 where: short stacking energy: -365.303 Base-Backbone interact. energy: -0.813 local terms energy: -393.891546 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -80.128 flat angles C4'-P-C4' energy: -79.253 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -102.332 Dist. restrs. and SS energy: -135.000 (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: 416 Temperature: 0.950000 Total energy: -1339.298175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.298175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.298175 (E_RNA) where: Base-Base interactions energy: -828.674 where: short stacking energy: -372.202 Base-Backbone interact. energy: -1.651 local terms energy: -373.973191 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -80.915 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -109.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1321.157477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.157477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.157477 (E_RNA) where: Base-Base interactions energy: -818.263 where: short stacking energy: -360.378 Base-Backbone interact. energy: -2.492 local terms energy: -365.401880 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -104.320 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1286.831479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.831479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.831479 (E_RNA) where: Base-Base interactions energy: -799.480 where: short stacking energy: -340.679 Base-Backbone interact. energy: -0.536 local terms energy: -351.815590 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -97.029 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1183.307746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.307746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.507746 (E_RNA) where: Base-Base interactions energy: -686.859 where: short stacking energy: -311.136 Base-Backbone interact. energy: -0.675 local terms energy: -358.973764 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1157.286505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.286505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.286505 (E_RNA) where: Base-Base interactions energy: -710.676 where: short stacking energy: -288.439 Base-Backbone interact. energy: 0.518 local terms energy: -312.128536 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -79.519 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1080.537195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.537195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.337195 (E_RNA) where: Base-Base interactions energy: -654.576 where: short stacking energy: -273.719 Base-Backbone interact. energy: -0.359 local terms energy: -292.401575 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -909.785733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.785733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.585733 (E_RNA) where: Base-Base interactions energy: -518.437 where: short stacking energy: -230.788 Base-Backbone interact. energy: -1.272 local terms energy: -256.876874 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -883.762155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.762155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.562155 (E_RNA) where: Base-Base interactions energy: -492.566 where: short stacking energy: -220.434 Base-Backbone interact. energy: 3.473 local terms energy: -261.469317 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -831.913606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.913606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.113606 (E_RNA) where: Base-Base interactions energy: -454.674 where: short stacking energy: -205.215 Base-Backbone interact. energy: 1.261 local terms energy: -250.700618 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1408.636436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.636436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.836436 (E_RNA) where: Base-Base interactions energy: -885.977 where: short stacking energy: -378.997 Base-Backbone interact. energy: -0.407 local terms energy: -385.452773 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -83.117 flat angles P-C4'-P energy: -56.199 tors. eta vs tors. theta energy: -112.025 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1385.360047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.360047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.360047 (E_RNA) where: Base-Base interactions energy: -857.206 where: short stacking energy: -369.860 Base-Backbone interact. energy: -1.447 local terms energy: -391.707636 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -57.161 tors. eta vs tors. theta energy: -109.383 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1310.518423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.718423 (E_RNA) where: Base-Base interactions energy: -783.038 where: short stacking energy: -352.258 Base-Backbone interact. energy: -2.271 local terms energy: -388.409415 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -72.768 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1266.999620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.999620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.999620 (E_RNA) where: Base-Base interactions energy: -755.928 where: short stacking energy: -328.420 Base-Backbone interact. energy: -2.079 local terms energy: -373.992255 where: bonds (distance) C4'-P energy: -72.500 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -53.327 tors. eta vs tors. theta energy: -92.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1154.990567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.990567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.790567 (E_RNA) where: Base-Base interactions energy: -676.856 where: short stacking energy: -291.395 Base-Backbone interact. energy: -0.484 local terms energy: -344.450874 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1138.237110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.237110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.437110 (E_RNA) where: Base-Base interactions energy: -686.309 where: short stacking energy: -280.576 Base-Backbone interact. energy: -1.035 local terms energy: -314.092657 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1059.720433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.720433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.720433 (E_RNA) where: Base-Base interactions energy: -644.355 where: short stacking energy: -265.941 Base-Backbone interact. energy: 1.548 local terms energy: -281.914228 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -904.368483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.368483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.368483 (E_RNA) where: Base-Base interactions energy: -521.677 where: short stacking energy: -200.869 Base-Backbone interact. energy: 0.055 local terms energy: -256.746301 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -67.635 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -870.883227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.883227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.883227 (E_RNA) where: Base-Base interactions energy: -475.116 where: short stacking energy: -191.860 Base-Backbone interact. energy: -0.343 local terms energy: -260.424853 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: -135.000 (S_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: 417 Temperature: 1.350000 Total energy: -831.880054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.880054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.680054 (E_RNA) where: Base-Base interactions energy: -466.133 where: short stacking energy: -204.992 Base-Backbone interact. energy: -0.442 local terms energy: -232.105319 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1415.588468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.588468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.788468 (E_RNA) where: Base-Base interactions energy: -887.488 where: short stacking energy: -374.137 Base-Backbone interact. energy: -1.650 local terms energy: -389.649938 where: bonds (distance) C4'-P energy: -74.599 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -87.514 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -97.603 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1354.713149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.713149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.713149 (E_RNA) where: Base-Base interactions energy: -832.967 where: short stacking energy: -377.866 Base-Backbone interact. energy: -2.145 local terms energy: -384.600801 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -113.986 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1292.858996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.858996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.658996 (E_RNA) where: Base-Base interactions energy: -781.523 where: short stacking energy: -342.278 Base-Backbone interact. energy: -0.912 local terms energy: -377.224204 where: bonds (distance) C4'-P energy: -79.449 bonds (distance) P-C4' energy: -80.429 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -95.090 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1265.343161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.343161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.343161 (E_RNA) where: Base-Base interactions energy: -757.506 where: short stacking energy: -332.557 Base-Backbone interact. energy: -1.315 local terms energy: -371.522514 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -101.686 Dist. restrs. and SS energy: -135.000 (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: 418 Temperature: 1.100000 Total energy: -1163.731709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.731709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.931709 (E_RNA) where: Base-Base interactions energy: -703.347 where: short stacking energy: -306.869 Base-Backbone interact. energy: -1.750 local terms energy: -321.834824 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1078.034282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.034282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.834282 (E_RNA) where: Base-Base interactions energy: -633.053 where: short stacking energy: -271.558 Base-Backbone interact. energy: -0.261 local terms energy: -311.520152 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -133.200 (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: 418 Temperature: 1.200000 Total energy: -1030.601438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.601438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.401438 (E_RNA) where: Base-Base interactions energy: -584.753 where: short stacking energy: -253.227 Base-Backbone interact. energy: 2.080 local terms energy: -314.728051 where: bonds (distance) C4'-P energy: -79.906 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -923.052959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.052959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.252959 (E_RNA) where: Base-Base interactions energy: -515.526 where: short stacking energy: -212.242 Base-Backbone interact. energy: -0.431 local terms energy: -270.295979 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -70.325 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -856.702662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.702662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.702662 (E_RNA) where: Base-Base interactions energy: -474.496 where: short stacking energy: -209.167 Base-Backbone interact. energy: -2.575 local terms energy: -244.631025 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: -135.000 (S_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: 418 Temperature: 1.350000 Total energy: -841.816270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.816270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.816270 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -202.682 Base-Backbone interact. energy: -1.154 local terms energy: -265.417396 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1422.733040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.733040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.933040 (E_RNA) where: Base-Base interactions energy: -902.232 where: short stacking energy: -365.163 Base-Backbone interact. energy: -3.014 local terms energy: -380.687074 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -106.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1351.705378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.705378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.905378 (E_RNA) where: Base-Base interactions energy: -837.484 where: short stacking energy: -364.056 Base-Backbone interact. energy: -4.371 local terms energy: -373.050040 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -107.129 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1321.908168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.908168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.708168 (E_RNA) where: Base-Base interactions energy: -805.304 where: short stacking energy: -351.099 Base-Backbone interact. energy: 0.384 local terms energy: -383.788831 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -74.234 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1301.929859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.129859 (E_RNA) where: Base-Base interactions energy: -794.412 where: short stacking energy: -358.688 Base-Backbone interact. energy: -1.526 local terms energy: -369.191762 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -104.355 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 1.100000 Total energy: -1176.945800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.945800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.145800 (E_RNA) where: Base-Base interactions energy: -732.095 where: short stacking energy: -316.398 Base-Backbone interact. energy: -2.533 local terms energy: -305.517402 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -80.385 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1083.716873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.716873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.516873 (E_RNA) where: Base-Base interactions energy: -654.289 where: short stacking energy: -269.673 Base-Backbone interact. energy: -0.497 local terms energy: -295.730892 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -70.680 Dist. restrs. and SS energy: -133.200 (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: 419 Temperature: 1.200000 Total energy: -1045.016604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.016604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.016604 (E_RNA) where: Base-Base interactions energy: -611.266 where: short stacking energy: -268.370 Base-Backbone interact. energy: -1.009 local terms energy: -297.741191 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -890.904227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.904227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.704227 (E_RNA) where: Base-Base interactions energy: -484.557 where: short stacking energy: -206.815 Base-Backbone interact. energy: -1.694 local terms energy: -271.453881 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -905.359119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.359119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.359119 (E_RNA) where: Base-Base interactions energy: -509.126 where: short stacking energy: -224.966 Base-Backbone interact. energy: 1.360 local terms energy: -262.592260 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: -135.000 (S_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: 419 Temperature: 1.350000 Total energy: -846.999960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.999960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.399960 (E_RNA) where: Base-Base interactions energy: -480.486 where: short stacking energy: -216.145 Base-Backbone interact. energy: 0.003 local terms energy: -236.916734 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1438.730645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.730645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.530645 (E_RNA) where: Base-Base interactions energy: -929.423 where: short stacking energy: -375.625 Base-Backbone interact. energy: -4.138 local terms energy: -371.970310 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -105.489 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1360.451054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.451054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.651054 (E_RNA) where: Base-Base interactions energy: -848.961 where: short stacking energy: -367.946 Base-Backbone interact. energy: -0.489 local terms energy: -374.200481 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -58.146 tors. eta vs tors. theta energy: -105.114 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1313.397195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.397195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.397195 (E_RNA) where: Base-Base interactions energy: -792.473 where: short stacking energy: -342.082 Base-Backbone interact. energy: -0.528 local terms energy: -385.396579 where: bonds (distance) C4'-P energy: -81.346 bonds (distance) P-C4' energy: -65.777 flat angles C4'-P-C4' energy: -78.901 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -99.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1271.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.824940 (E_RNA) where: Base-Base interactions energy: -769.059 where: short stacking energy: -334.371 Base-Backbone interact. energy: -0.555 local terms energy: -367.211150 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -104.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1162.668443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.668443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.868443 (E_RNA) where: Base-Base interactions energy: -699.709 where: short stacking energy: -296.851 Base-Backbone interact. energy: 2.601 local terms energy: -328.759902 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1168.761773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.761773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.761774 (E_RNA) where: Base-Base interactions energy: -724.837 where: short stacking energy: -280.138 Base-Backbone interact. energy: -1.537 local terms energy: -307.387870 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -79.389 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -73.731 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1042.156091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.156091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.156091 (E_RNA) where: Base-Base interactions energy: -605.838 where: short stacking energy: -270.487 Base-Backbone interact. energy: 0.377 local terms energy: -301.695046 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -901.538588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.538588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.338588 (E_RNA) where: Base-Base interactions energy: -491.606 where: short stacking energy: -216.841 Base-Backbone interact. energy: -0.389 local terms energy: -276.343552 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -906.915191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.915191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.715191 (E_RNA) where: Base-Base interactions energy: -498.500 where: short stacking energy: -196.422 Base-Backbone interact. energy: -0.309 local terms energy: -274.906280 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -81.172 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -819.594033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.594033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.794034 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -192.321 Base-Backbone interact. energy: -0.394 local terms energy: -246.336306 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1421.984193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.984193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.184193 (E_RNA) where: Base-Base interactions energy: -897.615 where: short stacking energy: -384.627 Base-Backbone interact. energy: -0.522 local terms energy: -387.047479 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -108.528 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1359.369193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.369193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.369193 (E_RNA) where: Base-Base interactions energy: -848.497 where: short stacking energy: -365.547 Base-Backbone interact. energy: -0.730 local terms energy: -375.141931 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -105.022 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1309.931690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.931690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.931690 (E_RNA) where: Base-Base interactions energy: -797.070 where: short stacking energy: -349.882 Base-Backbone interact. energy: -0.501 local terms energy: -377.360959 where: bonds (distance) C4'-P energy: -67.223 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -58.478 tors. eta vs tors. theta energy: -102.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1274.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.725249 (E_RNA) where: Base-Base interactions energy: -773.039 where: short stacking energy: -338.744 Base-Backbone interact. energy: -1.961 local terms energy: -364.725825 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -99.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1179.682321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.682321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.082321 (E_RNA) where: Base-Base interactions energy: -706.644 where: short stacking energy: -303.002 Base-Backbone interact. energy: -0.213 local terms energy: -343.225083 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -79.526 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1184.306318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.306318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.306318 (E_RNA) where: Base-Base interactions energy: -708.066 where: short stacking energy: -295.990 Base-Backbone interact. energy: -3.545 local terms energy: -337.695345 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -77.031 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -80.093 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1055.716257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.716257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.916257 (E_RNA) where: Base-Base interactions energy: -613.771 where: short stacking energy: -273.068 Base-Backbone interact. energy: -3.315 local terms energy: -301.830167 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -884.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.826735 (E_RNA) where: Base-Base interactions energy: -490.504 where: short stacking energy: -227.202 Base-Backbone interact. energy: -0.141 local terms energy: -259.181888 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -884.090972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.090972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.690972 (E_RNA) where: Base-Base interactions energy: -482.419 where: short stacking energy: -214.618 Base-Backbone interact. energy: -2.671 local terms energy: -267.601176 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -840.657079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.657079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.457079 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -198.178 Base-Backbone interact. energy: -0.748 local terms energy: -268.607397 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1423.231015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.231015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.431015 (E_RNA) where: Base-Base interactions energy: -908.598 where: short stacking energy: -367.196 Base-Backbone interact. energy: -1.945 local terms energy: -375.887620 where: bonds (distance) C4'-P energy: -74.365 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -97.758 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1360.905481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.905481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.105481 (E_RNA) where: Base-Base interactions energy: -847.134 where: short stacking energy: -369.832 Base-Backbone interact. energy: -0.737 local terms energy: -376.234834 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -101.444 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1318.022189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.022189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.222189 (E_RNA) where: Base-Base interactions energy: -809.455 where: short stacking energy: -343.567 Base-Backbone interact. energy: -2.507 local terms energy: -369.259542 where: bonds (distance) C4'-P energy: -67.524 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -95.690 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1265.119680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.119680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.119680 (E_RNA) where: Base-Base interactions energy: -775.101 where: short stacking energy: -357.428 Base-Backbone interact. energy: -0.060 local terms energy: -354.959055 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -80.690 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -96.476 Dist. restrs. and SS energy: -135.000 (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: 422 Temperature: 1.100000 Total energy: -1193.096306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.096306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.896306 (E_RNA) where: Base-Base interactions energy: -728.642 where: short stacking energy: -296.108 Base-Backbone interact. energy: -2.218 local terms energy: -329.036236 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -69.277 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -71.145 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1119.776854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.776854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.376854 (E_RNA) where: Base-Base interactions energy: -682.005 where: short stacking energy: -284.895 Base-Backbone interact. energy: -1.806 local terms energy: -304.566359 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1036.355211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.355211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.555211 (E_RNA) where: Base-Base interactions energy: -588.505 where: short stacking energy: -263.995 Base-Backbone interact. energy: 0.702 local terms energy: -311.752105 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -899.675020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.675020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.275020 (E_RNA) where: Base-Base interactions energy: -496.440 where: short stacking energy: -225.725 Base-Backbone interact. energy: 0.682 local terms energy: -272.516575 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -878.186661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.186661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.186661 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.816 local terms energy: -256.197282 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: -135.000 (S_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: 422 Temperature: 1.350000 Total energy: -824.783872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.783872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.383872 (E_RNA) where: Base-Base interactions energy: -470.851 where: short stacking energy: -199.576 Base-Backbone interact. energy: -1.889 local terms energy: -229.644418 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1400.852546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.852546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.452546 (E_RNA) where: Base-Base interactions energy: -901.606 where: short stacking energy: -385.314 Base-Backbone interact. energy: -3.051 local terms energy: -364.795457 where: bonds (distance) C4'-P energy: -70.887 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -82.108 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -103.071 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1353.299132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.299132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.499132 (E_RNA) where: Base-Base interactions energy: -840.526 where: short stacking energy: -365.519 Base-Backbone interact. energy: -1.489 local terms energy: -374.483871 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -106.381 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1303.609682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.609682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.609682 (E_RNA) where: Base-Base interactions energy: -797.955 where: short stacking energy: -341.720 Base-Backbone interact. energy: -1.334 local terms energy: -369.320655 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -105.175 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1282.143054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.143054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.143054 (E_RNA) where: Base-Base interactions energy: -769.874 where: short stacking energy: -338.185 Base-Backbone interact. energy: 2.170 local terms energy: -379.439577 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -105.515 Dist. restrs. and SS energy: -135.000 (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: 423 Temperature: 1.100000 Total energy: -1211.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.110517 (E_RNA) where: Base-Base interactions energy: -742.868 where: short stacking energy: -315.979 Base-Backbone interact. energy: 0.182 local terms energy: -332.425232 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -74.726 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -89.110 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1108.497327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.497327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.297327 (E_RNA) where: Base-Base interactions energy: -650.851 where: short stacking energy: -261.894 Base-Backbone interact. energy: -2.628 local terms energy: -321.818214 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -54.663 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: -133.200 (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: 423 Temperature: 1.200000 Total energy: -1022.578704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.578704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.378704 (E_RNA) where: Base-Base interactions energy: -585.600 where: short stacking energy: -265.762 Base-Backbone interact. energy: 0.154 local terms energy: -303.933198 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -64.441 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -891.286685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.286685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.486685 (E_RNA) where: Base-Base interactions energy: -494.445 where: short stacking energy: -228.270 Base-Backbone interact. energy: 3.987 local terms energy: -264.028172 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -876.369901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.369901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.169901 (E_RNA) where: Base-Base interactions energy: -494.763 where: short stacking energy: -220.302 Base-Backbone interact. energy: 2.593 local terms energy: -250.999591 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -850.658828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.658828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.458828 (E_RNA) where: Base-Base interactions energy: -482.835 where: short stacking energy: -219.103 Base-Backbone interact. energy: -0.677 local terms energy: -233.947362 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1417.850513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.850513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.850513 (E_RNA) where: Base-Base interactions energy: -898.936 where: short stacking energy: -360.025 Base-Backbone interact. energy: -2.808 local terms energy: -381.106790 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -107.888 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1373.516073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.516073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.716073 (E_RNA) where: Base-Base interactions energy: -842.458 where: short stacking energy: -370.752 Base-Backbone interact. energy: -0.761 local terms energy: -393.497165 where: bonds (distance) C4'-P energy: -71.646 bonds (distance) P-C4' energy: -69.274 flat angles C4'-P-C4' energy: -85.036 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -107.278 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1295.442759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.442759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.242759 (E_RNA) where: Base-Base interactions energy: -795.797 where: short stacking energy: -353.432 Base-Backbone interact. energy: -1.361 local terms energy: -365.084738 where: bonds (distance) C4'-P energy: -65.334 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -80.105 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -102.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1288.441041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.441041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.041041 (E_RNA) where: Base-Base interactions energy: -793.717 where: short stacking energy: -340.869 Base-Backbone interact. energy: -0.875 local terms energy: -362.448919 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -70.081 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -101.566 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1211.158888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.158888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.758888 (E_RNA) where: Base-Base interactions energy: -745.465 where: short stacking energy: -295.840 Base-Backbone interact. energy: -0.136 local terms energy: -334.157963 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1103.317451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.317451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.117451 (E_RNA) where: Base-Base interactions energy: -647.259 where: short stacking energy: -262.488 Base-Backbone interact. energy: -2.188 local terms energy: -320.670984 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -81.154 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: -133.200 (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: 424 Temperature: 1.200000 Total energy: -1023.780224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.780224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.780224 (E_RNA) where: Base-Base interactions energy: -587.133 where: short stacking energy: -259.885 Base-Backbone interact. energy: 3.025 local terms energy: -304.672650 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -880.511596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.511596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.711596 (E_RNA) where: Base-Base interactions energy: -479.332 where: short stacking energy: -216.337 Base-Backbone interact. energy: -0.109 local terms energy: -264.270358 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -855.011988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.011988 (E_RNA) where: Base-Base interactions energy: -451.878 where: short stacking energy: -202.541 Base-Backbone interact. energy: -1.006 local terms energy: -267.128069 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -853.044822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.044822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.044822 (E_RNA) where: Base-Base interactions energy: -487.459 where: short stacking energy: -230.824 Base-Backbone interact. energy: 2.384 local terms energy: -241.969138 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1434.095788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.095788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.295788 (E_RNA) where: Base-Base interactions energy: -912.184 where: short stacking energy: -381.994 Base-Backbone interact. energy: -1.440 local terms energy: -383.671707 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -75.389 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -106.598 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1369.731645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.731645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.731645 (E_RNA) where: Base-Base interactions energy: -842.600 where: short stacking energy: -365.058 Base-Backbone interact. energy: -0.231 local terms energy: -391.901111 where: bonds (distance) C4'-P energy: -62.168 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -111.220 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1281.253131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.253131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.253131 (E_RNA) where: Base-Base interactions energy: -781.311 where: short stacking energy: -345.699 Base-Backbone interact. energy: -1.775 local terms energy: -363.167214 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -107.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1300.395374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.395374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.395374 (E_RNA) where: Base-Base interactions energy: -808.005 where: short stacking energy: -355.979 Base-Backbone interact. energy: 0.895 local terms energy: -358.285093 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: -135.000 (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: 425 Temperature: 1.100000 Total energy: -1199.783776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.783776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.983776 (E_RNA) where: Base-Base interactions energy: -748.685 where: short stacking energy: -310.177 Base-Backbone interact. energy: 0.513 local terms energy: -314.811658 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1107.260684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.260684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.460684 (E_RNA) where: Base-Base interactions energy: -665.515 where: short stacking energy: -256.590 Base-Backbone interact. energy: -2.411 local terms energy: -302.533775 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1019.328327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.328327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.128327 (E_RNA) where: Base-Base interactions energy: -581.819 where: short stacking energy: -260.684 Base-Backbone interact. energy: 4.007 local terms energy: -308.316148 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -909.583787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.583787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.783787 (E_RNA) where: Base-Base interactions energy: -514.430 where: short stacking energy: -222.697 Base-Backbone interact. energy: -0.872 local terms energy: -266.481831 where: bonds (distance) C4'-P energy: -68.928 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -835.580220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.580220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.380220 (E_RNA) where: Base-Base interactions energy: -452.754 where: short stacking energy: -208.904 Base-Backbone interact. energy: 1.396 local terms energy: -251.022342 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -828.543413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.543413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.943413 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -187.055 Base-Backbone interact. energy: 4.979 local terms energy: -260.798465 where: bonds (distance) C4'-P energy: -64.403 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1410.052016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.052016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.052016 (E_RNA) where: Base-Base interactions energy: -878.541 where: short stacking energy: -381.033 Base-Backbone interact. energy: -4.668 local terms energy: -391.842251 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -78.886 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -56.604 tors. eta vs tors. theta energy: -111.106 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1384.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.083883 (E_RNA) where: Base-Base interactions energy: -868.430 where: short stacking energy: -377.667 Base-Backbone interact. energy: 5.567 local terms energy: -388.220730 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -82.513 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1345.830685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.830685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.030685 (E_RNA) where: Base-Base interactions energy: -848.386 where: short stacking energy: -356.202 Base-Backbone interact. energy: -0.775 local terms energy: -359.869412 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -101.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1274.547261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.547261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.747261 (E_RNA) where: Base-Base interactions energy: -788.445 where: short stacking energy: -345.892 Base-Backbone interact. energy: -0.400 local terms energy: -348.902648 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -103.933 Dist. restrs. and SS energy: -136.800 (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: 426 Temperature: 1.100000 Total energy: -1209.686590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.686590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.686590 (E_RNA) where: Base-Base interactions energy: -733.997 where: short stacking energy: -300.391 Base-Backbone interact. energy: -0.612 local terms energy: -340.077687 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -73.502 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -82.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1125.544548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.544548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.344548 (E_RNA) where: Base-Base interactions energy: -700.155 where: short stacking energy: -294.242 Base-Backbone interact. energy: 1.036 local terms energy: -293.225312 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: -133.200 (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: 426 Temperature: 1.200000 Total energy: -1010.280236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.280236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.680236 (E_RNA) where: Base-Base interactions energy: -568.053 where: short stacking energy: -255.155 Base-Backbone interact. energy: -1.439 local terms energy: -311.187287 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -863.462919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.462919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.662919 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -222.275 Base-Backbone interact. energy: 0.602 local terms energy: -260.503783 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -858.424147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.424147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.224147 (E_RNA) where: Base-Base interactions energy: -479.518 where: short stacking energy: -199.137 Base-Backbone interact. energy: 4.901 local terms energy: -250.607448 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -826.397218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.397218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.397218 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -186.308 Base-Backbone interact. energy: 2.103 local terms energy: -265.396962 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -68.267 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1424.750951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.750951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.750951 (E_RNA) where: Base-Base interactions energy: -901.354 where: short stacking energy: -383.217 Base-Backbone interact. energy: -2.023 local terms energy: -386.373846 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -81.039 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -108.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1389.351004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.351004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.151004 (E_RNA) where: Base-Base interactions energy: -866.487 where: short stacking energy: -367.111 Base-Backbone interact. energy: -1.583 local terms energy: -388.080198 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -81.443 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -109.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1341.872368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.872368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.072368 (E_RNA) where: Base-Base interactions energy: -816.966 where: short stacking energy: -331.291 Base-Backbone interact. energy: -3.326 local terms energy: -384.780725 where: bonds (distance) C4'-P energy: -73.206 bonds (distance) P-C4' energy: -74.055 flat angles C4'-P-C4' energy: -78.052 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -99.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1262.870086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.870086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.670086 (E_RNA) where: Base-Base interactions energy: -788.708 where: short stacking energy: -335.577 Base-Backbone interact. energy: -1.750 local terms energy: -339.212120 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -91.275 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1180.912996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.912996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.712996 (E_RNA) where: Base-Base interactions energy: -699.494 where: short stacking energy: -300.749 Base-Backbone interact. energy: 0.610 local terms energy: -348.828434 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -74.689 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -85.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1103.014084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.014084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.614084 (E_RNA) where: Base-Base interactions energy: -646.037 where: short stacking energy: -266.491 Base-Backbone interact. energy: -0.254 local terms energy: -325.323122 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -74.087 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1001.357273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.357273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.157273 (E_RNA) where: Base-Base interactions energy: -565.473 where: short stacking energy: -252.297 Base-Backbone interact. energy: 2.582 local terms energy: -305.266745 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -73.372 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -885.629142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.629142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.829142 (E_RNA) where: Base-Base interactions energy: -482.537 where: short stacking energy: -216.349 Base-Backbone interact. energy: -0.695 local terms energy: -265.597097 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -890.907065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.907065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.907065 (E_RNA) where: Base-Base interactions energy: -488.179 where: short stacking energy: -239.327 Base-Backbone interact. energy: 0.139 local terms energy: -267.866493 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -135.000 (S_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: 427 Temperature: 1.350000 Total energy: -818.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.228372 (E_RNA) where: Base-Base interactions energy: -454.203 where: short stacking energy: -196.900 Base-Backbone interact. energy: 0.063 local terms energy: -227.088751 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1414.313775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.313775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.513775 (E_RNA) where: Base-Base interactions energy: -893.463 where: short stacking energy: -376.731 Base-Backbone interact. energy: -3.047 local terms energy: -381.004369 where: bonds (distance) C4'-P energy: -67.852 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -107.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1362.395983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.395983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.395983 (E_RNA) where: Base-Base interactions energy: -836.165 where: short stacking energy: -361.917 Base-Backbone interact. energy: -1.194 local terms energy: -390.036600 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -74.418 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -105.934 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1332.076495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.076495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.876495 (E_RNA) where: Base-Base interactions energy: -831.619 where: short stacking energy: -366.224 Base-Backbone interact. energy: -1.509 local terms energy: -365.748596 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -109.422 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1295.062504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.062504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.862504 (E_RNA) where: Base-Base interactions energy: -797.915 where: short stacking energy: -355.810 Base-Backbone interact. energy: -1.548 local terms energy: -362.399798 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -69.815 flat angles C4'-P-C4' energy: -85.713 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -108.832 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1196.580205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.580205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.780205 (E_RNA) where: Base-Base interactions energy: -727.655 where: short stacking energy: -308.001 Base-Backbone interact. energy: -1.109 local terms energy: -331.016779 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1113.518676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.518676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.318676 (E_RNA) where: Base-Base interactions energy: -666.327 where: short stacking energy: -279.684 Base-Backbone interact. energy: 0.419 local terms energy: -314.410695 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: -133.200 (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: 428 Temperature: 1.200000 Total energy: -1019.343016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.343016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.343016 (E_RNA) where: Base-Base interactions energy: -588.747 where: short stacking energy: -259.324 Base-Backbone interact. energy: 4.697 local terms energy: -300.292959 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -893.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.358760 (E_RNA) where: Base-Base interactions energy: -481.122 where: short stacking energy: -203.492 Base-Backbone interact. energy: -0.850 local terms energy: -274.386778 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -858.578260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.578260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178260 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -204.040 Base-Backbone interact. energy: -1.985 local terms energy: -274.405370 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -857.056632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.056632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.456632 (E_RNA) where: Base-Base interactions energy: -467.345 where: short stacking energy: -205.805 Base-Backbone interact. energy: 1.379 local terms energy: -261.490675 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1430.085246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.085246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.085246 (E_RNA) where: Base-Base interactions energy: -894.315 where: short stacking energy: -376.083 Base-Backbone interact. energy: -1.814 local terms energy: -398.956053 where: bonds (distance) C4'-P energy: -76.651 bonds (distance) P-C4' energy: -79.912 flat angles C4'-P-C4' energy: -85.711 flat angles P-C4'-P energy: -53.353 tors. eta vs tors. theta energy: -103.329 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1337.077860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.077860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.077860 (E_RNA) where: Base-Base interactions energy: -840.238 where: short stacking energy: -357.508 Base-Backbone interact. energy: -1.184 local terms energy: -360.655223 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -70.275 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -100.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1392.546585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.546585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.346585 (E_RNA) where: Base-Base interactions energy: -840.732 where: short stacking energy: -387.139 Base-Backbone interact. energy: -0.463 local terms energy: -418.151953 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -75.422 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -124.320 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1302.227784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.227784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.227784 (E_RNA) where: Base-Base interactions energy: -799.413 where: short stacking energy: -359.267 Base-Backbone interact. energy: -1.697 local terms energy: -366.117810 where: bonds (distance) C4'-P energy: -66.801 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -60.578 tors. eta vs tors. theta energy: -104.476 Dist. restrs. and SS energy: -135.000 (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: 429 Temperature: 1.100000 Total energy: -1184.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.634482 (E_RNA) where: Base-Base interactions energy: -739.811 where: short stacking energy: -304.209 Base-Backbone interact. energy: -2.517 local terms energy: -309.306711 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -82.442 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1093.364252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.364252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.564252 (E_RNA) where: Base-Base interactions energy: -638.584 where: short stacking energy: -269.840 Base-Backbone interact. energy: -1.126 local terms energy: -316.854483 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1007.463009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.463009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.663009 (E_RNA) where: Base-Base interactions energy: -558.063 where: short stacking energy: -251.491 Base-Backbone interact. energy: -0.247 local terms energy: -312.353209 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -892.670679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.670679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.670679 (E_RNA) where: Base-Base interactions energy: -488.901 where: short stacking energy: -215.239 Base-Backbone interact. energy: 2.976 local terms energy: -271.745559 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -71.213 flat angles P-C4'-P energy: -49.135 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -872.365986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.365986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.765986 (E_RNA) where: Base-Base interactions energy: -474.199 where: short stacking energy: -206.428 Base-Backbone interact. energy: 1.031 local terms energy: -269.598812 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -838.488862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.488862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.288862 (E_RNA) where: Base-Base interactions energy: -458.432 where: short stacking energy: -203.194 Base-Backbone interact. energy: -0.980 local terms energy: -245.877443 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1418.699394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.699394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.899394 (E_RNA) where: Base-Base interactions energy: -891.373 where: short stacking energy: -370.502 Base-Backbone interact. energy: -2.562 local terms energy: -387.964716 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -77.290 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -101.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1353.601811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.601811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.801811 (E_RNA) where: Base-Base interactions energy: -817.694 where: short stacking energy: -354.647 Base-Backbone interact. energy: -0.347 local terms energy: -398.760913 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -69.301 tors. eta vs tors. theta energy: -107.761 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1340.859006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.859006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.059006 (E_RNA) where: Base-Base interactions energy: -838.266 where: short stacking energy: -371.173 Base-Backbone interact. energy: -0.577 local terms energy: -365.215536 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -76.256 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -99.951 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1279.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.398985 (E_RNA) where: Base-Base interactions energy: -785.607 where: short stacking energy: -338.914 Base-Backbone interact. energy: 1.634 local terms energy: -358.425828 where: bonds (distance) C4'-P energy: -67.516 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -80.523 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -96.637 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.100000 Total energy: -1188.420649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.420649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.620649 (E_RNA) where: Base-Base interactions energy: -712.282 where: short stacking energy: -301.147 Base-Backbone interact. energy: -1.565 local terms energy: -337.773660 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -74.371 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1113.126731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.126731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.326731 (E_RNA) where: Base-Base interactions energy: -688.329 where: short stacking energy: -271.054 Base-Backbone interact. energy: -0.260 local terms energy: -287.737773 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -974.495442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.495442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.895442 (E_RNA) where: Base-Base interactions energy: -549.438 where: short stacking energy: -252.591 Base-Backbone interact. energy: 2.395 local terms energy: -297.852870 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -899.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.858184 (E_RNA) where: Base-Base interactions energy: -497.150 where: short stacking energy: -243.648 Base-Backbone interact. energy: 1.391 local terms energy: -276.099196 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -857.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.782506 (E_RNA) where: Base-Base interactions energy: -473.135 where: short stacking energy: -212.134 Base-Backbone interact. energy: -0.307 local terms energy: -254.340953 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -829.659765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.659765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.059765 (E_RNA) where: Base-Base interactions energy: -460.686 where: short stacking energy: -210.246 Base-Backbone interact. energy: -0.532 local terms energy: -238.840903 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1437.685509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.685509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.685509 (E_RNA) where: Base-Base interactions energy: -902.963 where: short stacking energy: -373.774 Base-Backbone interact. energy: -1.212 local terms energy: -398.511155 where: bonds (distance) C4'-P energy: -69.750 bonds (distance) P-C4' energy: -84.017 flat angles C4'-P-C4' energy: -92.100 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -101.519 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1365.369633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.369633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.569633 (E_RNA) where: Base-Base interactions energy: -835.255 where: short stacking energy: -359.746 Base-Backbone interact. energy: -2.370 local terms energy: -390.944661 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -84.817 flat angles P-C4'-P energy: -54.519 tors. eta vs tors. theta energy: -109.762 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1342.645796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.645796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.645796 (E_RNA) where: Base-Base interactions energy: -824.696 where: short stacking energy: -356.348 Base-Backbone interact. energy: -1.716 local terms energy: -381.233526 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -86.543 flat angles P-C4'-P energy: -58.971 tors. eta vs tors. theta energy: -99.898 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1249.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.889396 (E_RNA) where: Base-Base interactions energy: -740.869 where: short stacking energy: -322.212 Base-Backbone interact. energy: 0.069 local terms energy: -374.088734 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -59.496 tors. eta vs tors. theta energy: -105.588 Dist. restrs. and SS energy: -135.000 (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: 431 Temperature: 1.100000 Total energy: -1166.289833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.289833 (E_RNA) where: Base-Base interactions energy: -698.236 where: short stacking energy: -288.584 Base-Backbone interact. energy: -1.637 local terms energy: -331.416383 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -76.117 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1096.005456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.005456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.205456 (E_RNA) where: Base-Base interactions energy: -642.668 where: short stacking energy: -266.496 Base-Backbone interact. energy: -1.772 local terms energy: -314.766079 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1016.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.868188 (E_RNA) where: Base-Base interactions energy: -578.818 where: short stacking energy: -252.625 Base-Backbone interact. energy: -0.804 local terms energy: -305.246720 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -900.452433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.452433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.252433 (E_RNA) where: Base-Base interactions energy: -483.334 where: short stacking energy: -226.527 Base-Backbone interact. energy: -0.905 local terms energy: -283.012808 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -850.521475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.521475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.321475 (E_RNA) where: Base-Base interactions energy: -462.663 where: short stacking energy: -198.827 Base-Backbone interact. energy: -0.274 local terms energy: -254.384388 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -812.533822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.533822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.933822 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.309 local terms energy: -265.922840 where: bonds (distance) C4'-P energy: -70.271 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1431.025899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.025899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.225899 (E_RNA) where: Base-Base interactions energy: -894.805 where: short stacking energy: -368.826 Base-Backbone interact. energy: -3.501 local terms energy: -395.919694 where: bonds (distance) C4'-P energy: -77.667 bonds (distance) P-C4' energy: -72.186 flat angles C4'-P-C4' energy: -79.230 flat angles P-C4'-P energy: -62.507 tors. eta vs tors. theta energy: -104.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1378.076454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.076454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.276454 (E_RNA) where: Base-Base interactions energy: -854.601 where: short stacking energy: -365.380 Base-Backbone interact. energy: 0.768 local terms energy: -387.443463 where: bonds (distance) C4'-P energy: -76.556 bonds (distance) P-C4' energy: -75.059 flat angles C4'-P-C4' energy: -82.503 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -107.145 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1325.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.872064 (E_RNA) where: Base-Base interactions energy: -802.840 where: short stacking energy: -353.883 Base-Backbone interact. energy: -1.454 local terms energy: -384.577817 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -105.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1263.724480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.724480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.724480 (E_RNA) where: Base-Base interactions energy: -786.120 where: short stacking energy: -359.712 Base-Backbone interact. energy: -0.751 local terms energy: -341.853290 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -99.878 Dist. restrs. and SS energy: -135.000 (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: 432 Temperature: 1.100000 Total energy: -1204.171904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.171904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.171904 (E_RNA) where: Base-Base interactions energy: -732.672 where: short stacking energy: -320.486 Base-Backbone interact. energy: 0.689 local terms energy: -337.189452 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -79.899 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1101.936419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.936419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.536419 (E_RNA) where: Base-Base interactions energy: -645.837 where: short stacking energy: -274.989 Base-Backbone interact. energy: -1.080 local terms energy: -323.619611 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -979.918490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.918490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.518490 (E_RNA) where: Base-Base interactions energy: -559.383 where: short stacking energy: -233.046 Base-Backbone interact. energy: -0.777 local terms energy: -288.358333 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -882.587745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.587745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.787745 (E_RNA) where: Base-Base interactions energy: -488.228 where: short stacking energy: -208.993 Base-Backbone interact. energy: -1.327 local terms energy: -256.232257 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -65.905 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -867.647590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.647590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.647590 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -214.244 Base-Backbone interact. energy: 0.362 local terms energy: -268.724655 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: -135.000 (S_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: 432 Temperature: 1.350000 Total energy: -848.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.209535 (E_RNA) where: Base-Base interactions energy: -454.288 where: short stacking energy: -205.772 Base-Backbone interact. energy: -2.604 local terms energy: -260.317766 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1414.012784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.012784 (E_RNA) where: Base-Base interactions energy: -886.598 where: short stacking energy: -363.126 Base-Backbone interact. energy: -2.180 local terms energy: -390.234901 where: bonds (distance) C4'-P energy: -76.597 bonds (distance) P-C4' energy: -74.421 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -61.807 tors. eta vs tors. theta energy: -102.403 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1387.577224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.577224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.177224 (E_RNA) where: Base-Base interactions energy: -857.787 where: short stacking energy: -380.120 Base-Backbone interact. energy: -2.927 local terms energy: -395.463287 where: bonds (distance) C4'-P energy: -69.410 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -80.126 flat angles P-C4'-P energy: -59.008 tors. eta vs tors. theta energy: -113.939 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1352.578696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.578696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.578696 (E_RNA) where: Base-Base interactions energy: -830.491 where: short stacking energy: -374.431 Base-Backbone interact. energy: -0.562 local terms energy: -386.526462 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -112.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1208.817900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.817900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.417900 (E_RNA) where: Base-Base interactions energy: -728.095 where: short stacking energy: -305.338 Base-Backbone interact. energy: 2.513 local terms energy: -351.835796 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -89.057 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1237.845145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.845145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.645145 (E_RNA) where: Base-Base interactions energy: -743.929 where: short stacking energy: -334.480 Base-Backbone interact. energy: -1.709 local terms energy: -359.007624 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -98.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1102.483389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.483389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.483389 (E_RNA) where: Base-Base interactions energy: -641.201 where: short stacking energy: -273.572 Base-Backbone interact. energy: -1.534 local terms energy: -324.747718 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -969.681248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.681248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.681248 (E_RNA) where: Base-Base interactions energy: -566.873 where: short stacking energy: -269.043 Base-Backbone interact. energy: -5.056 local terms energy: -262.751491 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -899.566820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.766820 (E_RNA) where: Base-Base interactions energy: -501.417 where: short stacking energy: -211.629 Base-Backbone interact. energy: 0.727 local terms energy: -262.076444 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -866.387311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.387311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.387311 (E_RNA) where: Base-Base interactions energy: -476.582 where: short stacking energy: -207.231 Base-Backbone interact. energy: 1.271 local terms energy: -256.075900 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: -135.000 (S_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: 433 Temperature: 1.350000 Total energy: -831.853818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.853818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.853818 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.406 local terms energy: -247.466134 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1391.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.412497 (E_RNA) where: Base-Base interactions energy: -865.478 where: short stacking energy: -360.824 Base-Backbone interact. energy: -2.391 local terms energy: -388.543298 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -61.714 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1384.223646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.223646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.023646 (E_RNA) where: Base-Base interactions energy: -846.576 where: short stacking energy: -363.720 Base-Backbone interact. energy: -2.456 local terms energy: -401.992089 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -84.910 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -111.281 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1375.222495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.222495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.422495 (E_RNA) where: Base-Base interactions energy: -853.615 where: short stacking energy: -373.043 Base-Backbone interact. energy: -0.356 local terms energy: -384.451255 where: bonds (distance) C4'-P energy: -71.466 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -83.922 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -118.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1228.407096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.407096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.607096 (E_RNA) where: Base-Base interactions energy: -761.809 where: short stacking energy: -330.828 Base-Backbone interact. energy: -2.627 local terms energy: -327.171317 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -89.113 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1187.771068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.771068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.171068 (E_RNA) where: Base-Base interactions energy: -714.036 where: short stacking energy: -309.852 Base-Backbone interact. energy: -0.387 local terms energy: -343.748088 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -81.123 Dist. restrs. and SS energy: -129.600 (S_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: 434 Temperature: 1.150000 Total energy: -1089.948701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.948701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.748701 (E_RNA) where: Base-Base interactions energy: -638.121 where: short stacking energy: -261.326 Base-Backbone interact. energy: -0.003 local terms energy: -318.624016 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: -133.200 (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: 434 Temperature: 1.200000 Total energy: -999.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.875286 (E_RNA) where: Base-Base interactions energy: -566.886 where: short stacking energy: -263.219 Base-Backbone interact. energy: -1.193 local terms energy: -296.796119 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -875.040650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.040650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.040650 (E_RNA) where: Base-Base interactions energy: -470.137 where: short stacking energy: -209.131 Base-Backbone interact. energy: 0.468 local terms energy: -270.371365 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -862.761990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.761990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.561990 (E_RNA) where: Base-Base interactions energy: -468.249 where: short stacking energy: -210.108 Base-Backbone interact. energy: -0.976 local terms energy: -260.336535 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -827.647279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.647279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.447279 (E_RNA) where: Base-Base interactions energy: -464.496 where: short stacking energy: -203.147 Base-Backbone interact. energy: -0.426 local terms energy: -229.524808 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1399.109403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.109403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.309403 (E_RNA) where: Base-Base interactions energy: -873.675 where: short stacking energy: -358.058 Base-Backbone interact. energy: -2.075 local terms energy: -386.559036 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -73.536 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -106.838 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1373.241948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.241948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.441948 (E_RNA) where: Base-Base interactions energy: -846.646 where: short stacking energy: -372.413 Base-Backbone interact. energy: -2.126 local terms energy: -387.670612 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.691 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -107.193 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1359.953411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.953411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.953411 (E_RNA) where: Base-Base interactions energy: -831.869 where: short stacking energy: -357.245 Base-Backbone interact. energy: -0.138 local terms energy: -392.945821 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -70.772 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1206.472284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.472284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.872284 (E_RNA) where: Base-Base interactions energy: -721.563 where: short stacking energy: -311.321 Base-Backbone interact. energy: -1.663 local terms energy: -353.646371 where: bonds (distance) C4'-P energy: -67.850 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -85.381 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1196.500263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.500263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.300263 (E_RNA) where: Base-Base interactions energy: -714.269 where: short stacking energy: -305.837 Base-Backbone interact. energy: -2.356 local terms energy: -346.675616 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -89.153 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1084.486010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.486010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.286010 (E_RNA) where: Base-Base interactions energy: -641.375 where: short stacking energy: -274.108 Base-Backbone interact. energy: -2.385 local terms energy: -307.525902 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -76.726 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: -133.200 (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: 435 Temperature: 1.200000 Total energy: -984.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.719470 (E_RNA) where: Base-Base interactions energy: -550.534 where: short stacking energy: -254.284 Base-Backbone interact. energy: -2.065 local terms energy: -297.120268 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -905.530336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.530336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.530336 (E_RNA) where: Base-Base interactions energy: -495.090 where: short stacking energy: -223.515 Base-Backbone interact. energy: 0.457 local terms energy: -275.897912 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -874.447202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.447202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.647202 (E_RNA) where: Base-Base interactions energy: -465.600 where: short stacking energy: -190.780 Base-Backbone interact. energy: 1.066 local terms energy: -282.112854 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -828.593151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.593151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.193151 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -195.719 Base-Backbone interact. energy: -1.486 local terms energy: -256.742790 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1466.021976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.021976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.021976 (E_RNA) where: Base-Base interactions energy: -931.314 where: short stacking energy: -385.751 Base-Backbone interact. energy: 0.601 local terms energy: -400.309050 where: bonds (distance) C4'-P energy: -80.765 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -86.391 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -107.993 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1392.099639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.099639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.299639 (E_RNA) where: Base-Base interactions energy: -867.595 where: short stacking energy: -371.468 Base-Backbone interact. energy: -2.136 local terms energy: -385.569359 where: bonds (distance) C4'-P energy: -73.574 bonds (distance) P-C4' energy: -68.756 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -109.860 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1336.136096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.136096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.936096 (E_RNA) where: Base-Base interactions energy: -807.894 where: short stacking energy: -371.935 Base-Backbone interact. energy: -0.701 local terms energy: -394.341811 where: bonds (distance) C4'-P energy: -76.815 bonds (distance) P-C4' energy: -65.044 flat angles C4'-P-C4' energy: -82.147 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -117.201 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1221.124613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.124613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.124613 (E_RNA) where: Base-Base interactions energy: -750.989 where: short stacking energy: -318.455 Base-Backbone interact. energy: 0.198 local terms energy: -335.333762 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -86.071 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1207.037726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.237726 (E_RNA) where: Base-Base interactions energy: -728.785 where: short stacking energy: -314.905 Base-Backbone interact. energy: -2.170 local terms energy: -339.283236 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -94.368 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1093.369308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.369308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.369308 (E_RNA) where: Base-Base interactions energy: -645.452 where: short stacking energy: -281.506 Base-Backbone interact. energy: -0.930 local terms energy: -311.987339 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1031.923974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.923974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.123974 (E_RNA) where: Base-Base interactions energy: -588.049 where: short stacking energy: -258.318 Base-Backbone interact. energy: -0.358 local terms energy: -306.716663 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -49.680 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -891.438852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.438852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.638852 (E_RNA) where: Base-Base interactions energy: -507.431 where: short stacking energy: -243.050 Base-Backbone interact. energy: 2.745 local terms energy: -258.953397 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -66.942 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -873.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.066782 (E_RNA) where: Base-Base interactions energy: -469.858 where: short stacking energy: -205.585 Base-Backbone interact. energy: 4.733 local terms energy: -272.941856 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -845.348109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.348109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.548109 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -210.419 Base-Backbone interact. energy: 0.530 local terms energy: -250.252898 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1447.874327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.874327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.474327 (E_RNA) where: Base-Base interactions energy: -907.570 where: short stacking energy: -376.077 Base-Backbone interact. energy: -2.771 local terms energy: -406.134213 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -108.919 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1370.283360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.283360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.883360 (E_RNA) where: Base-Base interactions energy: -855.332 where: short stacking energy: -366.008 Base-Backbone interact. energy: -0.571 local terms energy: -382.980098 where: bonds (distance) C4'-P energy: -75.471 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -105.351 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1368.151246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.151246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.951246 (E_RNA) where: Base-Base interactions energy: -835.169 where: short stacking energy: -363.455 Base-Backbone interact. energy: 0.758 local terms energy: -400.539633 where: bonds (distance) C4'-P energy: -76.871 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -85.842 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -111.689 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1218.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.939181 (E_RNA) where: Base-Base interactions energy: -732.610 where: short stacking energy: -331.297 Base-Backbone interact. energy: -2.203 local terms energy: -347.126254 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -77.792 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: -136.800 (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: 437 Temperature: 1.100000 Total energy: -1187.682865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.682865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.282865 (E_RNA) where: Base-Base interactions energy: -724.026 where: short stacking energy: -310.511 Base-Backbone interact. energy: -2.325 local terms energy: -329.932015 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1124.330592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.330592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.530592 (E_RNA) where: Base-Base interactions energy: -666.832 where: short stacking energy: -282.311 Base-Backbone interact. energy: 1.436 local terms energy: -322.134583 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1026.319504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.319504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.919504 (E_RNA) where: Base-Base interactions energy: -589.267 where: short stacking energy: -235.722 Base-Backbone interact. energy: -1.891 local terms energy: -303.761334 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -892.708668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.708668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.908668 (E_RNA) where: Base-Base interactions energy: -491.903 where: short stacking energy: -221.812 Base-Backbone interact. energy: 1.593 local terms energy: -265.599195 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -866.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.511628 (E_RNA) where: Base-Base interactions energy: -493.428 where: short stacking energy: -211.602 Base-Backbone interact. energy: 0.356 local terms energy: -238.439378 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -829.637184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.637184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.237184 (E_RNA) where: Base-Base interactions energy: -456.591 where: short stacking energy: -187.638 Base-Backbone interact. energy: 2.556 local terms energy: -244.202160 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1444.044251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.044251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.044251 (E_RNA) where: Base-Base interactions energy: -929.974 where: short stacking energy: -374.221 Base-Backbone interact. energy: -0.160 local terms energy: -378.909775 where: bonds (distance) C4'-P energy: -69.763 bonds (distance) P-C4' energy: -74.459 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -106.335 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1384.228592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.228592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.428592 (E_RNA) where: Base-Base interactions energy: -850.433 where: short stacking energy: -368.789 Base-Backbone interact. energy: -1.084 local terms energy: -395.911802 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -75.064 flat angles C4'-P-C4' energy: -84.292 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1357.153012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.153012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.353012 (E_RNA) where: Base-Base interactions energy: -852.315 where: short stacking energy: -358.482 Base-Backbone interact. energy: 1.350 local terms energy: -369.387758 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -107.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1252.688465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.688465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.688465 (E_RNA) where: Base-Base interactions energy: -758.231 where: short stacking energy: -339.375 Base-Backbone interact. energy: -0.216 local terms energy: -359.241573 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -98.328 Dist. restrs. and SS energy: -135.000 (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: 438 Temperature: 1.100000 Total energy: -1192.992441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.992441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.992441 (E_RNA) where: Base-Base interactions energy: -725.227 where: short stacking energy: -314.174 Base-Backbone interact. energy: -1.955 local terms energy: -330.810986 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -75.856 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1091.271737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.271737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.271737 (E_RNA) where: Base-Base interactions energy: -643.155 where: short stacking energy: -269.258 Base-Backbone interact. energy: -0.387 local terms energy: -312.729488 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -69.320 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1020.966360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.966360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.166360 (E_RNA) where: Base-Base interactions energy: -613.838 where: short stacking energy: -276.643 Base-Backbone interact. energy: 3.308 local terms energy: -282.635671 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -891.735811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.735811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.735811 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -231.973 Base-Backbone interact. energy: -2.241 local terms energy: -259.167170 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -849.622140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.622140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.422140 (E_RNA) where: Base-Base interactions energy: -475.426 where: short stacking energy: -205.315 Base-Backbone interact. energy: 0.720 local terms energy: -241.716390 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -826.404438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.404438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.604438 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -185.692 Base-Backbone interact. energy: -1.197 local terms energy: -241.671485 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1424.077040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.077040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.277040 (E_RNA) where: Base-Base interactions energy: -882.840 where: short stacking energy: -372.943 Base-Backbone interact. energy: -0.829 local terms energy: -403.608327 where: bonds (distance) C4'-P energy: -71.806 bonds (distance) P-C4' energy: -74.521 flat angles C4'-P-C4' energy: -86.452 flat angles P-C4'-P energy: -61.804 tors. eta vs tors. theta energy: -109.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1400.013365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.013365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.013365 (E_RNA) where: Base-Base interactions energy: -858.410 where: short stacking energy: -385.496 Base-Backbone interact. energy: -1.984 local terms energy: -404.618784 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -77.700 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -116.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1357.274769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.274769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.474769 (E_RNA) where: Base-Base interactions energy: -833.560 where: short stacking energy: -357.375 Base-Backbone interact. energy: -1.774 local terms energy: -385.140904 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -110.106 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1250.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.878426 (E_RNA) where: Base-Base interactions energy: -737.859 where: short stacking energy: -310.730 Base-Backbone interact. energy: -2.479 local terms energy: -376.539754 where: bonds (distance) C4'-P energy: -73.987 bonds (distance) P-C4' energy: -78.426 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -92.476 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1183.637348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.637348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.437348 (E_RNA) where: Base-Base interactions energy: -705.818 where: short stacking energy: -290.345 Base-Backbone interact. energy: 4.151 local terms energy: -348.769703 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1115.644299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.644299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.844299 (E_RNA) where: Base-Base interactions energy: -661.892 where: short stacking energy: -292.944 Base-Backbone interact. energy: -0.537 local terms energy: -316.415057 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1014.430673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.430673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.230673 (E_RNA) where: Base-Base interactions energy: -600.140 where: short stacking energy: -264.732 Base-Backbone interact. energy: -1.545 local terms energy: -279.545467 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -864.749217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.749217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.949217 (E_RNA) where: Base-Base interactions energy: -461.062 where: short stacking energy: -202.928 Base-Backbone interact. energy: 0.146 local terms energy: -276.033224 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -876.278329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.278329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.878329 (E_RNA) where: Base-Base interactions energy: -460.848 where: short stacking energy: -194.570 Base-Backbone interact. energy: -2.515 local terms energy: -281.515772 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -833.536855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.536855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.736855 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -185.231 Base-Backbone interact. energy: 1.132 local terms energy: -253.751898 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1427.238051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.238051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.238051 (E_RNA) where: Base-Base interactions energy: -907.288 where: short stacking energy: -377.784 Base-Backbone interact. energy: 1.148 local terms energy: -386.098340 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -65.559 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -105.100 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1370.826636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.826636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.026636 (E_RNA) where: Base-Base interactions energy: -842.981 where: short stacking energy: -376.666 Base-Backbone interact. energy: -0.573 local terms energy: -390.472202 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -108.508 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1358.484653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.684653 (E_RNA) where: Base-Base interactions energy: -841.323 where: short stacking energy: -377.314 Base-Backbone interact. energy: -0.552 local terms energy: -379.809289 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -85.653 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1252.005655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.005655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.205655 (E_RNA) where: Base-Base interactions energy: -780.573 where: short stacking energy: -320.101 Base-Backbone interact. energy: 0.657 local terms energy: -335.289813 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: -136.800 (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: 440 Temperature: 1.100000 Total energy: -1193.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.077980 (E_RNA) where: Base-Base interactions energy: -725.283 where: short stacking energy: -300.778 Base-Backbone interact. energy: -2.548 local terms energy: -332.247630 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -69.438 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1134.671481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.671481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.271481 (E_RNA) where: Base-Base interactions energy: -674.219 where: short stacking energy: -283.793 Base-Backbone interact. energy: 1.057 local terms energy: -330.110018 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1004.688199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.688199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.888199 (E_RNA) where: Base-Base interactions energy: -563.230 where: short stacking energy: -241.621 Base-Backbone interact. energy: 0.131 local terms energy: -304.789309 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -83.179 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -875.996006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.796006 (E_RNA) where: Base-Base interactions energy: -462.609 where: short stacking energy: -213.010 Base-Backbone interact. energy: 0.394 local terms energy: -280.581115 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -875.798621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.798621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.798621 (E_RNA) where: Base-Base interactions energy: -481.452 where: short stacking energy: -216.129 Base-Backbone interact. energy: -1.219 local terms energy: -258.127542 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: -135.000 (S_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: 440 Temperature: 1.350000 Total energy: -858.664982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.664982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.664982 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -195.868 Base-Backbone interact. energy: -0.381 local terms energy: -273.182304 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1428.797363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.797363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.997363 (E_RNA) where: Base-Base interactions energy: -915.895 where: short stacking energy: -370.939 Base-Backbone interact. energy: 0.420 local terms energy: -376.522102 where: bonds (distance) C4'-P energy: -75.084 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -61.901 tors. eta vs tors. theta energy: -103.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1369.882396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.882396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.082396 (E_RNA) where: Base-Base interactions energy: -852.530 where: short stacking energy: -394.790 Base-Backbone interact. energy: 1.300 local terms energy: -381.852289 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -71.969 flat angles C4'-P-C4' energy: -77.370 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -111.474 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1350.243970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.243970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.243970 (E_RNA) where: Base-Base interactions energy: -833.235 where: short stacking energy: -344.814 Base-Backbone interact. energy: 2.385 local terms energy: -384.393997 where: bonds (distance) C4'-P energy: -76.637 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -80.694 flat angles P-C4'-P energy: -54.074 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1240.010731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.010731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.810731 (E_RNA) where: Base-Base interactions energy: -757.287 where: short stacking energy: -323.573 Base-Backbone interact. energy: -1.232 local terms energy: -348.291194 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1183.890960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.890960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.490960 (E_RNA) where: Base-Base interactions energy: -712.740 where: short stacking energy: -290.343 Base-Backbone interact. energy: -1.354 local terms energy: -338.397139 where: bonds (distance) C4'-P energy: -77.370 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1134.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.347703 (E_RNA) where: Base-Base interactions energy: -680.079 where: short stacking energy: -290.107 Base-Backbone interact. energy: -0.729 local terms energy: -325.539658 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1024.883497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.883497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.683497 (E_RNA) where: Base-Base interactions energy: -591.415 where: short stacking energy: -245.760 Base-Backbone interact. energy: 0.040 local terms energy: -300.308816 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -934.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.370269 (E_RNA) where: Base-Base interactions energy: -512.946 where: short stacking energy: -223.927 Base-Backbone interact. energy: -2.748 local terms energy: -283.676991 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -77.001 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -841.881335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.881335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.681335 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -212.317 Base-Backbone interact. energy: -0.314 local terms energy: -268.172418 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -66.791 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -856.785695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.785695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.585695 (E_RNA) where: Base-Base interactions energy: -461.305 where: short stacking energy: -205.212 Base-Backbone interact. energy: 1.404 local terms energy: -263.683847 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1409.486193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.486193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.686193 (E_RNA) where: Base-Base interactions energy: -878.469 where: short stacking energy: -360.011 Base-Backbone interact. energy: -2.653 local terms energy: -391.564011 where: bonds (distance) C4'-P energy: -77.158 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -59.235 tors. eta vs tors. theta energy: -103.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1379.113647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.113647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.313647 (E_RNA) where: Base-Base interactions energy: -855.757 where: short stacking energy: -375.456 Base-Backbone interact. energy: -1.015 local terms energy: -385.542113 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -84.948 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -106.747 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1336.897775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.897775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.097775 (E_RNA) where: Base-Base interactions energy: -838.146 where: short stacking energy: -354.140 Base-Backbone interact. energy: -1.468 local terms energy: -360.483623 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1226.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.046024 (E_RNA) where: Base-Base interactions energy: -734.954 where: short stacking energy: -306.447 Base-Backbone interact. energy: 0.857 local terms energy: -356.949340 where: bonds (distance) C4'-P energy: -65.827 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: -83.229 Dist. restrs. and SS energy: -135.000 (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: 442 Temperature: 1.100000 Total energy: -1172.450409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.450409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.450409 (E_RNA) where: Base-Base interactions energy: -710.820 where: short stacking energy: -296.698 Base-Backbone interact. energy: -0.622 local terms energy: -326.007640 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -71.948 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1155.792667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.792667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.792667 (E_RNA) where: Base-Base interactions energy: -682.830 where: short stacking energy: -302.760 Base-Backbone interact. energy: -1.057 local terms energy: -336.906102 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -89.852 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1073.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.283140 (E_RNA) where: Base-Base interactions energy: -628.047 where: short stacking energy: -265.600 Base-Backbone interact. energy: 2.838 local terms energy: -315.074170 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -903.913797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.913797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.913797 (E_RNA) where: Base-Base interactions energy: -496.282 where: short stacking energy: -225.009 Base-Backbone interact. energy: -1.555 local terms energy: -271.077520 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -881.995960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.995960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.395960 (E_RNA) where: Base-Base interactions energy: -488.137 where: short stacking energy: -210.402 Base-Backbone interact. energy: 2.238 local terms energy: -266.497223 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -856.452672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.452672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.852672 (E_RNA) where: Base-Base interactions energy: -450.467 where: short stacking energy: -215.446 Base-Backbone interact. energy: -1.109 local terms energy: -275.275815 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1412.150101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.150101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.950101 (E_RNA) where: Base-Base interactions energy: -873.198 where: short stacking energy: -370.680 Base-Backbone interact. energy: -2.498 local terms energy: -403.254176 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -108.541 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1372.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.395242 (E_RNA) where: Base-Base interactions energy: -874.816 where: short stacking energy: -373.962 Base-Backbone interact. energy: -2.063 local terms energy: -358.516005 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -106.993 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1382.555131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.555131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.355131 (E_RNA) where: Base-Base interactions energy: -865.921 where: short stacking energy: -376.436 Base-Backbone interact. energy: -1.432 local terms energy: -382.002221 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -79.179 flat angles P-C4'-P energy: -55.274 tors. eta vs tors. theta energy: -114.887 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1252.818205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.818205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.618205 (E_RNA) where: Base-Base interactions energy: -754.006 where: short stacking energy: -323.310 Base-Backbone interact. energy: 1.746 local terms energy: -367.358161 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -77.120 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -101.686 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1203.145545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.145545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.145545 (E_RNA) where: Base-Base interactions energy: -715.598 where: short stacking energy: -318.573 Base-Backbone interact. energy: 3.702 local terms energy: -356.249849 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -77.900 flat angles C4'-P-C4' energy: -78.008 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1116.923013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.923013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.123013 (E_RNA) where: Base-Base interactions energy: -667.773 where: short stacking energy: -284.804 Base-Backbone interact. energy: -1.424 local terms energy: -310.925599 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -72.764 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1015.601901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.601901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.601901 (E_RNA) where: Base-Base interactions energy: -578.397 where: short stacking energy: -239.335 Base-Backbone interact. energy: 0.848 local terms energy: -303.052652 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -69.590 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -911.700587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.700587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.300587 (E_RNA) where: Base-Base interactions energy: -508.960 where: short stacking energy: -216.096 Base-Backbone interact. energy: -0.621 local terms energy: -270.719312 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -876.669200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.669200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.469200 (E_RNA) where: Base-Base interactions energy: -488.305 where: short stacking energy: -218.560 Base-Backbone interact. energy: 1.058 local terms energy: -256.222235 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -61.196 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -853.688853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.688853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.688853 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -204.974 Base-Backbone interact. energy: -0.805 local terms energy: -270.370505 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1402.498345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.498345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.298345 (E_RNA) where: Base-Base interactions energy: -882.543 where: short stacking energy: -366.812 Base-Backbone interact. energy: -4.069 local terms energy: -382.685461 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -101.516 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1367.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.614329 (E_RNA) where: Base-Base interactions energy: -859.015 where: short stacking energy: -368.972 Base-Backbone interact. energy: -0.789 local terms energy: -370.810946 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -60.265 tors. eta vs tors. theta energy: -104.627 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1352.616900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.616900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.616900 (E_RNA) where: Base-Base interactions energy: -838.397 where: short stacking energy: -372.952 Base-Backbone interact. energy: -0.587 local terms energy: -378.632206 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -84.027 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -108.997 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1285.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.157647 (E_RNA) where: Base-Base interactions energy: -795.636 where: short stacking energy: -335.834 Base-Backbone interact. energy: -0.730 local terms energy: -352.791102 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -99.131 Dist. restrs. and SS energy: -136.800 (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: 444 Temperature: 1.100000 Total energy: -1193.600863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.600863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.600863 (E_RNA) where: Base-Base interactions energy: -733.947 where: short stacking energy: -301.535 Base-Backbone interact. energy: -0.009 local terms energy: -324.644599 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -71.021 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1117.079747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.079747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.279747 (E_RNA) where: Base-Base interactions energy: -671.548 where: short stacking energy: -292.657 Base-Backbone interact. energy: -0.951 local terms energy: -307.780901 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -73.164 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -73.944 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -925.072054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.072054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.272054 (E_RNA) where: Base-Base interactions energy: -505.622 where: short stacking energy: -225.144 Base-Backbone interact. energy: 2.557 local terms energy: -285.206396 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -991.499356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.499356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.299356 (E_RNA) where: Base-Base interactions energy: -572.669 where: short stacking energy: -262.686 Base-Backbone interact. energy: -0.678 local terms energy: -284.951731 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -855.592760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.592760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.992760 (E_RNA) where: Base-Base interactions energy: -448.482 where: short stacking energy: -213.940 Base-Backbone interact. energy: -1.675 local terms energy: -275.836522 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -854.985944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.985944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.985944 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -201.640 Base-Backbone interact. energy: -0.898 local terms energy: -255.431971 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1446.295750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.295750 (E_RNA) where: Base-Base interactions energy: -909.167 where: short stacking energy: -387.474 Base-Backbone interact. energy: -2.325 local terms energy: -399.803534 where: bonds (distance) C4'-P energy: -73.054 bonds (distance) P-C4' energy: -73.930 flat angles C4'-P-C4' energy: -83.455 flat angles P-C4'-P energy: -58.341 tors. eta vs tors. theta energy: -111.023 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1379.856858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.856858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.856858 (E_RNA) where: Base-Base interactions energy: -849.911 where: short stacking energy: -371.222 Base-Backbone interact. energy: -1.865 local terms energy: -393.081489 where: bonds (distance) C4'-P energy: -70.009 bonds (distance) P-C4' energy: -77.640 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -104.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1344.750728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.750728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.550728 (E_RNA) where: Base-Base interactions energy: -825.310 where: short stacking energy: -384.427 Base-Backbone interact. energy: -0.825 local terms energy: -385.414977 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -114.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1277.620446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.620446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.820446 (E_RNA) where: Base-Base interactions energy: -773.311 where: short stacking energy: -331.330 Base-Backbone interact. energy: -0.082 local terms energy: -367.427404 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: -136.800 (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: 445 Temperature: 1.100000 Total energy: -1157.819549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.819549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.819549 (E_RNA) where: Base-Base interactions energy: -716.458 where: short stacking energy: -297.883 Base-Backbone interact. energy: -0.240 local terms energy: -306.121139 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1081.703047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.703047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.103047 (E_RNA) where: Base-Base interactions energy: -644.084 where: short stacking energy: -263.034 Base-Backbone interact. energy: -0.870 local terms energy: -307.148667 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -74.242 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -940.355556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.355556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.355556 (E_RNA) where: Base-Base interactions energy: -527.668 where: short stacking energy: -236.618 Base-Backbone interact. energy: -1.296 local terms energy: -276.391025 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -998.754000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.754000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.754000 (E_RNA) where: Base-Base interactions energy: -551.891 where: short stacking energy: -235.334 Base-Backbone interact. energy: -1.844 local terms energy: -310.019865 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -906.945568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.945568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.545568 (E_RNA) where: Base-Base interactions energy: -506.317 where: short stacking energy: -211.933 Base-Backbone interact. energy: 6.610 local terms energy: -275.839219 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -827.164040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.164040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.964040 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -185.075 Base-Backbone interact. energy: -0.631 local terms energy: -258.102769 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -64.164 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1436.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.065444 (E_RNA) where: Base-Base interactions energy: -896.046 where: short stacking energy: -374.920 Base-Backbone interact. energy: 0.514 local terms energy: -405.533772 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -82.931 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -109.297 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1367.469270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.469270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.469270 (E_RNA) where: Base-Base interactions energy: -848.921 where: short stacking energy: -362.809 Base-Backbone interact. energy: 0.600 local terms energy: -384.147993 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -59.239 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1335.500439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.500439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.700439 (E_RNA) where: Base-Base interactions energy: -827.914 where: short stacking energy: -366.817 Base-Backbone interact. energy: 0.635 local terms energy: -371.421976 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -54.400 tors. eta vs tors. theta energy: -101.386 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1229.051667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.051667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.851667 (E_RNA) where: Base-Base interactions energy: -724.913 where: short stacking energy: -323.410 Base-Backbone interact. energy: -2.464 local terms energy: -368.474826 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -79.511 flat angles P-C4'-P energy: -57.326 tors. eta vs tors. theta energy: -89.813 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1185.262403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.262403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.862403 (E_RNA) where: Base-Base interactions energy: -715.835 where: short stacking energy: -301.054 Base-Backbone interact. energy: -0.835 local terms energy: -337.192107 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1103.237531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.237531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.237531 (E_RNA) where: Base-Base interactions energy: -643.997 where: short stacking energy: -253.532 Base-Backbone interact. energy: -0.787 local terms energy: -323.453653 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -72.898 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1016.481707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.481707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.881707 (E_RNA) where: Base-Base interactions energy: -558.303 where: short stacking energy: -258.981 Base-Backbone interact. energy: 1.072 local terms energy: -329.650600 where: bonds (distance) C4'-P energy: -76.284 bonds (distance) P-C4' energy: -73.426 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -912.071204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.071204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.071204 (E_RNA) where: Base-Base interactions energy: -518.759 where: short stacking energy: -238.713 Base-Backbone interact. energy: -0.638 local terms energy: -257.674856 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -941.972071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.972071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.172071 (E_RNA) where: Base-Base interactions energy: -541.168 where: short stacking energy: -221.941 Base-Backbone interact. energy: -2.508 local terms energy: -270.495951 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -838.271590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.271590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.271590 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -201.208 Base-Backbone interact. energy: -1.249 local terms energy: -260.454187 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1425.806686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.806686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.606686 (E_RNA) where: Base-Base interactions energy: -898.804 where: short stacking energy: -371.516 Base-Backbone interact. energy: -1.378 local terms energy: -392.424409 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -79.651 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -109.602 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1393.325788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.325788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.325788 (E_RNA) where: Base-Base interactions energy: -880.885 where: short stacking energy: -383.392 Base-Backbone interact. energy: 0.334 local terms energy: -377.775156 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1330.288928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.288928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.488928 (E_RNA) where: Base-Base interactions energy: -824.804 where: short stacking energy: -374.286 Base-Backbone interact. energy: -1.034 local terms energy: -367.650203 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -106.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1267.571501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.571501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.771501 (E_RNA) where: Base-Base interactions energy: -773.470 where: short stacking energy: -353.608 Base-Backbone interact. energy: 1.937 local terms energy: -359.238327 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -105.712 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 1.100000 Total energy: -1190.064232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.064232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.664232 (E_RNA) where: Base-Base interactions energy: -713.519 where: short stacking energy: -303.354 Base-Backbone interact. energy: 1.065 local terms energy: -346.209744 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -79.382 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -85.649 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1106.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.711342 (E_RNA) where: Base-Base interactions energy: -658.471 where: short stacking energy: -274.464 Base-Backbone interact. energy: -0.675 local terms energy: -310.565822 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1031.057072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.057072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.857072 (E_RNA) where: Base-Base interactions energy: -599.857 where: short stacking energy: -264.719 Base-Backbone interact. energy: -0.497 local terms energy: -297.502408 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -952.601257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.601257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.201257 (E_RNA) where: Base-Base interactions energy: -540.023 where: short stacking energy: -217.475 Base-Backbone interact. energy: -0.733 local terms energy: -280.445301 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: -131.400 (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: 447 Temperature: 1.300000 Total energy: -850.996264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.996264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.796264 (E_RNA) where: Base-Base interactions energy: -467.589 where: short stacking energy: -217.492 Base-Backbone interact. energy: 0.794 local terms energy: -251.001003 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -863.132163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.132163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.332163 (E_RNA) where: Base-Base interactions energy: -468.002 where: short stacking energy: -210.574 Base-Backbone interact. energy: -0.793 local terms energy: -257.537430 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1422.450242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.450242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.650242 (E_RNA) where: Base-Base interactions energy: -898.542 where: short stacking energy: -368.479 Base-Backbone interact. energy: -2.784 local terms energy: -384.323543 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -62.364 tors. eta vs tors. theta energy: -112.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1377.271569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.271569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.471569 (E_RNA) where: Base-Base interactions energy: -865.872 where: short stacking energy: -364.987 Base-Backbone interact. energy: -1.696 local terms energy: -372.903496 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -83.758 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -96.518 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1351.454040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.454040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.654040 (E_RNA) where: Base-Base interactions energy: -849.143 where: short stacking energy: -380.700 Base-Backbone interact. energy: -0.848 local terms energy: -364.663847 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -111.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1259.323784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.323784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.523784 (E_RNA) where: Base-Base interactions energy: -765.827 where: short stacking energy: -336.982 Base-Backbone interact. energy: 1.924 local terms energy: -358.620634 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -73.249 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -57.477 tors. eta vs tors. theta energy: -100.377 Dist. restrs. and SS energy: -136.800 (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: 448 Temperature: 1.100000 Total energy: -1192.716552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.716552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.916552 (E_RNA) where: Base-Base interactions energy: -745.046 where: short stacking energy: -307.504 Base-Backbone interact. energy: -1.861 local terms energy: -309.009647 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -81.270 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1107.513277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.513277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.313277 (E_RNA) where: Base-Base interactions energy: -656.741 where: short stacking energy: -278.748 Base-Backbone interact. energy: -0.733 local terms energy: -316.839552 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -75.829 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: -133.200 (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: 448 Temperature: 1.200000 Total energy: -1018.134302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.134302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.934302 (E_RNA) where: Base-Base interactions energy: -580.874 where: short stacking energy: -262.539 Base-Backbone interact. energy: -0.564 local terms energy: -303.496164 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -955.771634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.771634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.571634 (E_RNA) where: Base-Base interactions energy: -553.201 where: short stacking energy: -235.871 Base-Backbone interact. energy: -2.437 local terms energy: -266.933428 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -72.818 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -887.613985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.613985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.613985 (E_RNA) where: Base-Base interactions energy: -472.005 where: short stacking energy: -216.010 Base-Backbone interact. energy: -3.520 local terms energy: -277.088298 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -837.901343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.901343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.501343 (E_RNA) where: Base-Base interactions energy: -462.537 where: short stacking energy: -195.757 Base-Backbone interact. energy: -2.388 local terms energy: -241.576393 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1426.483322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.483322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.683322 (E_RNA) where: Base-Base interactions energy: -899.143 where: short stacking energy: -369.116 Base-Backbone interact. energy: -2.496 local terms energy: -388.043390 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -110.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1370.805660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.805660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.605660 (E_RNA) where: Base-Base interactions energy: -860.872 where: short stacking energy: -376.426 Base-Backbone interact. energy: -0.621 local terms energy: -376.112128 where: bonds (distance) C4'-P energy: -82.227 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1316.375049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.375049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.175049 (E_RNA) where: Base-Base interactions energy: -824.218 where: short stacking energy: -364.353 Base-Backbone interact. energy: -0.355 local terms energy: -358.602093 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -101.030 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1283.186278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.186278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.386278 (E_RNA) where: Base-Base interactions energy: -797.444 where: short stacking energy: -348.156 Base-Backbone interact. energy: 1.669 local terms energy: -350.611290 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: -136.800 (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: 449 Temperature: 1.100000 Total energy: -1170.712797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.712797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.512797 (E_RNA) where: Base-Base interactions energy: -704.538 where: short stacking energy: -283.770 Base-Backbone interact. energy: -1.658 local terms energy: -331.316909 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1091.495357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.495357 (E_RNA) where: Base-Base interactions energy: -640.005 where: short stacking energy: -272.100 Base-Backbone interact. energy: -1.946 local terms energy: -314.544326 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -76.084 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1002.509246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.509246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.109246 (E_RNA) where: Base-Base interactions energy: -580.324 where: short stacking energy: -248.585 Base-Backbone interact. energy: -0.224 local terms energy: -290.560640 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -955.173818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.773818 (E_RNA) where: Base-Base interactions energy: -550.700 where: short stacking energy: -234.880 Base-Backbone interact. energy: -2.163 local terms energy: -270.910182 where: bonds (distance) C4'-P energy: -75.423 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -849.479477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.479477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.279477 (E_RNA) where: Base-Base interactions energy: -465.965 where: short stacking energy: -186.287 Base-Backbone interact. energy: 0.199 local terms energy: -250.514124 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -851.601918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.601918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.401918 (E_RNA) where: Base-Base interactions energy: -471.420 where: short stacking energy: -209.867 Base-Backbone interact. energy: -1.667 local terms energy: -245.314810 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1423.455383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.455383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.455383 (E_RNA) where: Base-Base interactions energy: -901.524 where: short stacking energy: -366.599 Base-Backbone interact. energy: 1.422 local terms energy: -388.352934 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -78.073 flat angles C4'-P-C4' energy: -87.155 flat angles P-C4'-P energy: -56.562 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1340.826075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.826075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.626075 (E_RNA) where: Base-Base interactions energy: -830.481 where: short stacking energy: -363.027 Base-Backbone interact. energy: -0.553 local terms energy: -376.592080 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -81.119 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -105.719 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1326.418567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.418567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.618567 (E_RNA) where: Base-Base interactions energy: -788.505 where: short stacking energy: -363.757 Base-Backbone interact. energy: -0.237 local terms energy: -400.877024 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -70.721 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -66.170 tors. eta vs tors. theta energy: -109.630 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1279.481672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.481672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.481672 (E_RNA) where: Base-Base interactions energy: -773.340 where: short stacking energy: -330.450 Base-Backbone interact. energy: 0.085 local terms energy: -371.226628 where: bonds (distance) C4'-P energy: -78.890 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -93.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1137.046074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.046074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.846074 (E_RNA) where: Base-Base interactions energy: -682.056 where: short stacking energy: -283.447 Base-Backbone interact. energy: 0.560 local terms energy: -322.350086 where: bonds (distance) C4'-P energy: -68.251 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -75.635 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1120.538822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.538822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.538822 (E_RNA) where: Base-Base interactions energy: -671.590 where: short stacking energy: -264.809 Base-Backbone interact. energy: -0.751 local terms energy: -313.197916 where: bonds (distance) C4'-P energy: -65.266 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1046.636366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.636366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.236366 (E_RNA) where: Base-Base interactions energy: -609.021 where: short stacking energy: -248.408 Base-Backbone interact. energy: -0.059 local terms energy: -306.156361 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -66.420 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -950.568261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.568261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.768261 (E_RNA) where: Base-Base interactions energy: -543.536 where: short stacking energy: -236.211 Base-Backbone interact. energy: -0.189 local terms energy: -270.043128 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -889.958130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.958130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.958130 (E_RNA) where: Base-Base interactions energy: -482.112 where: short stacking energy: -209.297 Base-Backbone interact. energy: -0.420 local terms energy: -272.426863 where: bonds (distance) C4'-P energy: -77.291 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: -135.000 (S_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: 450 Temperature: 1.350000 Total energy: -824.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.727151 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -198.704 Base-Backbone interact. energy: -1.518 local terms energy: -240.119337 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1405.220332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.220332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.820332 (E_RNA) where: Base-Base interactions energy: -886.921 where: short stacking energy: -363.471 Base-Backbone interact. energy: -2.554 local terms energy: -384.345876 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -97.795 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1350.300319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.500319 (E_RNA) where: Base-Base interactions energy: -847.057 where: short stacking energy: -365.023 Base-Backbone interact. energy: -0.740 local terms energy: -365.703439 where: bonds (distance) C4'-P energy: -68.659 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -60.470 tors. eta vs tors. theta energy: -107.091 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1330.234184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.234184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.434184 (E_RNA) where: Base-Base interactions energy: -846.674 where: short stacking energy: -360.672 Base-Backbone interact. energy: 0.293 local terms energy: -347.053576 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1236.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.036313 (E_RNA) where: Base-Base interactions energy: -759.941 where: short stacking energy: -332.882 Base-Backbone interact. energy: 0.476 local terms energy: -340.571356 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -72.946 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -96.842 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1188.601932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.601932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.601932 (E_RNA) where: Base-Base interactions energy: -714.953 where: short stacking energy: -285.536 Base-Backbone interact. energy: 2.837 local terms energy: -341.486168 where: bonds (distance) C4'-P energy: -76.144 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -52.482 tors. eta vs tors. theta energy: -77.191 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1134.257784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.257784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.057784 (E_RNA) where: Base-Base interactions energy: -682.225 where: short stacking energy: -285.775 Base-Backbone interact. energy: -2.108 local terms energy: -316.724319 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -81.880 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -73.665 Dist. restrs. and SS energy: -133.200 (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: 451 Temperature: 1.200000 Total energy: -983.791263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.791263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.791263 (E_RNA) where: Base-Base interactions energy: -557.597 where: short stacking energy: -238.375 Base-Backbone interact. energy: -1.546 local terms energy: -289.648953 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -923.338422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.338422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.338422 (E_RNA) where: Base-Base interactions energy: -532.872 where: short stacking energy: -220.819 Base-Backbone interact. energy: -2.135 local terms energy: -253.331055 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -896.999815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.999815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.999815 (E_RNA) where: Base-Base interactions energy: -506.253 where: short stacking energy: -241.809 Base-Backbone interact. energy: 2.277 local terms energy: -258.024385 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: -135.000 (S_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: 451 Temperature: 1.350000 Total energy: -815.543314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.543314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.143314 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -197.092 Base-Backbone interact. energy: -1.468 local terms energy: -249.977483 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -67.707 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1415.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.906660 (E_RNA) where: Base-Base interactions energy: -888.596 where: short stacking energy: -360.373 Base-Backbone interact. energy: 1.066 local terms energy: -393.376810 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -85.151 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -99.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1338.252832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.252832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.052832 (E_RNA) where: Base-Base interactions energy: -811.717 where: short stacking energy: -365.927 Base-Backbone interact. energy: -0.398 local terms energy: -392.938346 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -86.526 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -104.601 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1344.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.567903 (E_RNA) where: Base-Base interactions energy: -836.373 where: short stacking energy: -360.411 Base-Backbone interact. energy: 2.418 local terms energy: -373.613513 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -76.801 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -106.374 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1258.734255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.734255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.934255 (E_RNA) where: Base-Base interactions energy: -760.843 where: short stacking energy: -314.871 Base-Backbone interact. energy: -0.292 local terms energy: -360.799100 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -77.724 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -94.215 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1203.944390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.944390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.544390 (E_RNA) where: Base-Base interactions energy: -723.503 where: short stacking energy: -310.348 Base-Backbone interact. energy: -1.071 local terms energy: -347.969833 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1128.501550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.501550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.701550 (E_RNA) where: Base-Base interactions energy: -692.192 where: short stacking energy: -285.077 Base-Backbone interact. energy: -2.167 local terms energy: -297.342786 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -74.420 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1001.585567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.585567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.385567 (E_RNA) where: Base-Base interactions energy: -589.161 where: short stacking energy: -272.494 Base-Backbone interact. energy: 0.633 local terms energy: -279.856961 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -914.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.379988 (E_RNA) where: Base-Base interactions energy: -503.385 where: short stacking energy: -236.178 Base-Backbone interact. energy: 0.586 local terms energy: -278.581502 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -865.917388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.917388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.717388 (E_RNA) where: Base-Base interactions energy: -458.220 where: short stacking energy: -219.624 Base-Backbone interact. energy: 0.577 local terms energy: -275.074327 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -867.397753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.397753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.197753 (E_RNA) where: Base-Base interactions energy: -475.193 where: short stacking energy: -196.365 Base-Backbone interact. energy: -1.121 local terms energy: -257.883547 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1443.589473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.589473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.789473 (E_RNA) where: Base-Base interactions energy: -917.317 where: short stacking energy: -384.924 Base-Backbone interact. energy: 6.516 local terms energy: -395.988205 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -80.754 flat angles C4'-P-C4' energy: -88.389 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -106.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1372.456900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.456900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.456900 (E_RNA) where: Base-Base interactions energy: -853.694 where: short stacking energy: -365.895 Base-Backbone interact. energy: -0.383 local terms energy: -392.380476 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -112.604 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1315.118731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.718731 (E_RNA) where: Base-Base interactions energy: -794.547 where: short stacking energy: -351.804 Base-Backbone interact. energy: -1.656 local terms energy: -387.516301 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -79.479 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -105.487 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1267.858767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.858767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.658767 (E_RNA) where: Base-Base interactions energy: -777.135 where: short stacking energy: -326.149 Base-Backbone interact. energy: -1.064 local terms energy: -356.460222 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -93.945 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1192.515086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.515086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.715086 (E_RNA) where: Base-Base interactions energy: -710.704 where: short stacking energy: -299.180 Base-Backbone interact. energy: 0.378 local terms energy: -345.388832 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -61.957 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1132.758032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.758032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.958032 (E_RNA) where: Base-Base interactions energy: -686.090 where: short stacking energy: -271.501 Base-Backbone interact. energy: -1.387 local terms energy: -308.481067 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1000.053525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.053525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.853525 (E_RNA) where: Base-Base interactions energy: -596.015 where: short stacking energy: -264.268 Base-Backbone interact. energy: 0.427 local terms energy: -271.265632 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -903.272569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.272569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.472569 (E_RNA) where: Base-Base interactions energy: -474.957 where: short stacking energy: -197.991 Base-Backbone interact. energy: -2.757 local terms energy: -288.758921 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -860.737955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.737955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.937955 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -203.156 Base-Backbone interact. energy: 0.046 local terms energy: -274.618711 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -71.057 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -845.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.413897 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -185.275 Base-Backbone interact. energy: -0.384 local terms energy: -274.017916 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1430.083585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.083585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.283585 (E_RNA) where: Base-Base interactions energy: -890.267 where: short stacking energy: -363.918 Base-Backbone interact. energy: -2.096 local terms energy: -400.920077 where: bonds (distance) C4'-P energy: -80.926 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -84.821 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -111.751 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1367.683089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.683089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.883089 (E_RNA) where: Base-Base interactions energy: -847.877 where: short stacking energy: -373.557 Base-Backbone interact. energy: 0.157 local terms energy: -383.163396 where: bonds (distance) C4'-P energy: -72.679 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -102.881 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1322.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.353198 (E_RNA) where: Base-Base interactions energy: -795.696 where: short stacking energy: -365.519 Base-Backbone interact. energy: -0.593 local terms energy: -389.063698 where: bonds (distance) C4'-P energy: -70.559 bonds (distance) P-C4' energy: -73.994 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -107.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1250.022954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.022954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.022954 (E_RNA) where: Base-Base interactions energy: -760.166 where: short stacking energy: -326.839 Base-Backbone interact. energy: -0.454 local terms energy: -354.403660 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1230.596126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.596126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.796126 (E_RNA) where: Base-Base interactions energy: -745.099 where: short stacking energy: -317.984 Base-Backbone interact. energy: -2.290 local terms energy: -346.407161 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -99.908 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1145.404143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.404143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.204143 (E_RNA) where: Base-Base interactions energy: -682.645 where: short stacking energy: -283.772 Base-Backbone interact. energy: -2.135 local terms energy: -327.424020 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -899.566047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.566047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.966047 (E_RNA) where: Base-Base interactions energy: -498.565 where: short stacking energy: -230.433 Base-Backbone interact. energy: -2.226 local terms energy: -269.175456 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -978.665306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.665306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.865306 (E_RNA) where: Base-Base interactions energy: -564.140 where: short stacking energy: -255.280 Base-Backbone interact. energy: 5.450 local terms energy: -283.175499 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -887.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.776305 (E_RNA) where: Base-Base interactions energy: -492.294 where: short stacking energy: -217.055 Base-Backbone interact. energy: -0.242 local terms energy: -262.239964 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -64.049 flat angles C4'-P-C4' energy: -72.661 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -829.237876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.237876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.237876 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -196.761 Base-Backbone interact. energy: -0.922 local terms energy: -260.219514 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1420.847729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.847729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.047729 (E_RNA) where: Base-Base interactions energy: -891.055 where: short stacking energy: -372.181 Base-Backbone interact. energy: -3.076 local terms energy: -389.916300 where: bonds (distance) C4'-P energy: -69.837 bonds (distance) P-C4' energy: -79.515 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -101.065 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1373.370818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.370818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.370818 (E_RNA) where: Base-Base interactions energy: -834.623 where: short stacking energy: -369.910 Base-Backbone interact. energy: -0.030 local terms energy: -403.717362 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -61.927 tors. eta vs tors. theta energy: -116.021 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1356.566672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.566672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.766672 (E_RNA) where: Base-Base interactions energy: -831.999 where: short stacking energy: -361.060 Base-Backbone interact. energy: -0.832 local terms energy: -386.935325 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -56.659 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1251.187070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.187070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.187070 (E_RNA) where: Base-Base interactions energy: -757.311 where: short stacking energy: -340.673 Base-Backbone interact. energy: 0.880 local terms energy: -359.756336 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -77.720 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -99.243 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1214.712054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.712054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.912054 (E_RNA) where: Base-Base interactions energy: -727.556 where: short stacking energy: -316.850 Base-Backbone interact. energy: 4.588 local terms energy: -354.944300 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -89.828 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1137.115235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.115235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.715235 (E_RNA) where: Base-Base interactions energy: -689.378 where: short stacking energy: -269.640 Base-Backbone interact. energy: 0.817 local terms energy: -317.154674 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -939.601044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.601044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.601044 (E_RNA) where: Base-Base interactions energy: -510.365 where: short stacking energy: -230.139 Base-Backbone interact. energy: -0.781 local terms energy: -293.455451 where: bonds (distance) C4'-P energy: -66.185 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -969.778882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.778882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.378882 (E_RNA) where: Base-Base interactions energy: -576.631 where: short stacking energy: -263.207 Base-Backbone interact. energy: 1.623 local terms energy: -263.371130 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: -131.400 (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: 455 Temperature: 1.300000 Total energy: -853.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.072373 (E_RNA) where: Base-Base interactions energy: -472.678 where: short stacking energy: -191.097 Base-Backbone interact. energy: 1.552 local terms energy: -252.946834 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -802.606869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.606869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.406869 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -194.675 Base-Backbone interact. energy: 1.468 local terms energy: -243.683917 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1442.978495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.978495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.178495 (E_RNA) where: Base-Base interactions energy: -896.227 where: short stacking energy: -378.954 Base-Backbone interact. energy: -1.148 local terms energy: -408.803758 where: bonds (distance) C4'-P energy: -81.391 bonds (distance) P-C4' energy: -81.063 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -110.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1370.331870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.331870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.531870 (E_RNA) where: Base-Base interactions energy: -841.469 where: short stacking energy: -370.669 Base-Backbone interact. energy: -3.487 local terms energy: -388.575011 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -107.586 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1348.842389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.842389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.042389 (E_RNA) where: Base-Base interactions energy: -824.117 where: short stacking energy: -362.241 Base-Backbone interact. energy: -1.498 local terms energy: -386.427382 where: bonds (distance) C4'-P energy: -77.733 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -77.151 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -112.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1239.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.245002 (E_RNA) where: Base-Base interactions energy: -750.521 where: short stacking energy: -309.826 Base-Backbone interact. energy: -1.877 local terms energy: -357.846400 where: bonds (distance) C4'-P energy: -74.611 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -87.807 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1255.789258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.789258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.589258 (E_RNA) where: Base-Base interactions energy: -769.060 where: short stacking energy: -319.605 Base-Backbone interact. energy: -2.164 local terms energy: -351.365409 where: bonds (distance) C4'-P energy: -74.277 bonds (distance) P-C4' energy: -64.982 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1138.135594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.135594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.135594 (E_RNA) where: Base-Base interactions energy: -689.768 where: short stacking energy: -290.439 Base-Backbone interact. energy: -1.465 local terms energy: -320.902522 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -994.485972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.485972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.685972 (E_RNA) where: Base-Base interactions energy: -555.722 where: short stacking energy: -249.368 Base-Backbone interact. energy: -0.053 local terms energy: -301.910167 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -919.691826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.691826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.691826 (E_RNA) where: Base-Base interactions energy: -510.822 where: short stacking energy: -242.150 Base-Backbone interact. energy: -0.519 local terms energy: -273.349939 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -891.670798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.670798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.670798 (E_RNA) where: Base-Base interactions energy: -483.049 where: short stacking energy: -223.282 Base-Backbone interact. energy: 0.996 local terms energy: -274.617671 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -827.593596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.593596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.193596 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -213.020 Base-Backbone interact. energy: 1.439 local terms energy: -254.002806 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -81.035 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1439.219755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.419755 (E_RNA) where: Base-Base interactions energy: -913.609 where: short stacking energy: -380.810 Base-Backbone interact. energy: 0.093 local terms energy: -388.903921 where: bonds (distance) C4'-P energy: -70.360 bonds (distance) P-C4' energy: -73.825 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -103.887 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1348.348013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.348013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.348013 (E_RNA) where: Base-Base interactions energy: -815.872 where: short stacking energy: -365.214 Base-Backbone interact. energy: -1.498 local terms energy: -395.978441 where: bonds (distance) C4'-P energy: -79.497 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -101.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1326.995477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.995477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.795477 (E_RNA) where: Base-Base interactions energy: -824.846 where: short stacking energy: -375.741 Base-Backbone interact. energy: -1.099 local terms energy: -367.850255 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -78.645 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1274.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.542012 (E_RNA) where: Base-Base interactions energy: -785.040 where: short stacking energy: -326.447 Base-Backbone interact. energy: 0.222 local terms energy: -352.723991 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1214.282767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.282767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.282767 (E_RNA) where: Base-Base interactions energy: -736.313 where: short stacking energy: -326.071 Base-Backbone interact. energy: 2.010 local terms energy: -344.979727 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -91.336 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1128.395293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.395293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.795293 (E_RNA) where: Base-Base interactions energy: -672.915 where: short stacking energy: -275.334 Base-Backbone interact. energy: 3.751 local terms energy: -329.631465 where: bonds (distance) C4'-P energy: -71.036 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1021.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.662062 (E_RNA) where: Base-Base interactions energy: -584.334 where: short stacking energy: -247.968 Base-Backbone interact. energy: -0.968 local terms energy: -299.360092 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -884.611137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.611137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.811137 (E_RNA) where: Base-Base interactions energy: -490.224 where: short stacking energy: -229.565 Base-Backbone interact. energy: -1.074 local terms energy: -256.513566 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -888.233302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.233302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.233302 (E_RNA) where: Base-Base interactions energy: -494.118 where: short stacking energy: -218.652 Base-Backbone interact. energy: 7.698 local terms energy: -266.813656 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -823.992038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.992038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.992038 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -192.211 Base-Backbone interact. energy: -1.597 local terms energy: -247.939974 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1376.693154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.693154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.893154 (E_RNA) where: Base-Base interactions energy: -851.260 where: short stacking energy: -367.286 Base-Backbone interact. energy: 7.761 local terms energy: -396.394977 where: bonds (distance) C4'-P energy: -83.802 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -82.729 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -99.887 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1419.909151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.909151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.909151 (E_RNA) where: Base-Base interactions energy: -888.646 where: short stacking energy: -368.218 Base-Backbone interact. energy: -1.525 local terms energy: -394.738153 where: bonds (distance) C4'-P energy: -79.358 bonds (distance) P-C4' energy: -74.879 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -110.416 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1338.090623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.090623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.690623 (E_RNA) where: Base-Base interactions energy: -828.662 where: short stacking energy: -365.543 Base-Backbone interact. energy: -0.614 local terms energy: -377.415047 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -72.169 flat angles C4'-P-C4' energy: -86.571 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -112.007 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1256.833878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.833878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.633878 (E_RNA) where: Base-Base interactions energy: -772.040 where: short stacking energy: -307.950 Base-Backbone interact. energy: 2.472 local terms energy: -354.065755 where: bonds (distance) C4'-P energy: -76.227 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -88.595 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1216.808052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.808052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.008052 (E_RNA) where: Base-Base interactions energy: -750.932 where: short stacking energy: -329.154 Base-Backbone interact. energy: -1.146 local terms energy: -327.929356 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1119.289401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.289401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.489401 (E_RNA) where: Base-Base interactions energy: -674.174 where: short stacking energy: -267.224 Base-Backbone interact. energy: 2.167 local terms energy: -310.481672 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1018.680307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.680307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.080307 (E_RNA) where: Base-Base interactions energy: -599.394 where: short stacking energy: -257.694 Base-Backbone interact. energy: 1.298 local terms energy: -290.983446 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -66.196 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -895.321262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.321262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.121262 (E_RNA) where: Base-Base interactions energy: -490.369 where: short stacking energy: -221.293 Base-Backbone interact. energy: -1.072 local terms energy: -270.680800 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -822.939008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.939008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.539008 (E_RNA) where: Base-Base interactions energy: -462.000 where: short stacking energy: -206.815 Base-Backbone interact. energy: -1.088 local terms energy: -228.451269 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -872.014252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.014252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.814252 (E_RNA) where: Base-Base interactions energy: -491.241 where: short stacking energy: -216.980 Base-Backbone interact. energy: 0.879 local terms energy: -248.452266 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1366.744322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.744322 (E_RNA) where: Base-Base interactions energy: -841.019 where: short stacking energy: -363.386 Base-Backbone interact. energy: 0.505 local terms energy: -391.230725 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -60.750 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1395.041684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.041684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.841684 (E_RNA) where: Base-Base interactions energy: -884.874 where: short stacking energy: -370.964 Base-Backbone interact. energy: -0.200 local terms energy: -376.768490 where: bonds (distance) C4'-P energy: -72.113 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -107.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1340.406396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.406396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.206396 (E_RNA) where: Base-Base interactions energy: -836.712 where: short stacking energy: -363.806 Base-Backbone interact. energy: 0.039 local terms energy: -370.532981 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -70.462 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -105.753 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1259.937721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.937721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.937721 (E_RNA) where: Base-Base interactions energy: -768.060 where: short stacking energy: -303.656 Base-Backbone interact. energy: -0.195 local terms energy: -356.682926 where: bonds (distance) C4'-P energy: -63.128 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1237.721279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.721279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.921279 (E_RNA) where: Base-Base interactions energy: -742.053 where: short stacking energy: -333.777 Base-Backbone interact. energy: -0.948 local terms energy: -357.919532 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -97.826 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1167.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.277688 (E_RNA) where: Base-Base interactions energy: -717.921 where: short stacking energy: -291.874 Base-Backbone interact. energy: 0.300 local terms energy: -314.657146 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1026.045670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.045670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.245670 (E_RNA) where: Base-Base interactions energy: -577.007 where: short stacking energy: -261.956 Base-Backbone interact. energy: 0.874 local terms energy: -322.113132 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -890.651707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.651707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.251707 (E_RNA) where: Base-Base interactions energy: -473.285 where: short stacking energy: -210.010 Base-Backbone interact. energy: -1.207 local terms energy: -284.759635 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -870.713754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.713754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.713754 (E_RNA) where: Base-Base interactions energy: -472.661 where: short stacking energy: -213.768 Base-Backbone interact. energy: -0.714 local terms energy: -262.337896 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -834.836744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.836744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.036744 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -187.230 Base-Backbone interact. energy: 1.096 local terms energy: -266.294599 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1424.145976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.145976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.145976 (E_RNA) where: Base-Base interactions energy: -896.988 where: short stacking energy: -366.327 Base-Backbone interact. energy: 0.084 local terms energy: -392.241992 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -54.908 tors. eta vs tors. theta energy: -109.019 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1356.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.918184 (E_RNA) where: Base-Base interactions energy: -834.464 where: short stacking energy: -366.862 Base-Backbone interact. energy: -2.311 local terms energy: -385.143004 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -84.327 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1342.008171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.008171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.208171 (E_RNA) where: Base-Base interactions energy: -822.956 where: short stacking energy: -356.358 Base-Backbone interact. energy: 2.008 local terms energy: -384.259669 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -79.551 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -104.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1264.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.280891 (E_RNA) where: Base-Base interactions energy: -774.188 where: short stacking energy: -328.246 Base-Backbone interact. energy: -4.218 local terms energy: -348.874209 where: bonds (distance) C4'-P energy: -67.282 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -86.562 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1224.623273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.623273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.423273 (E_RNA) where: Base-Base interactions energy: -752.173 where: short stacking energy: -322.353 Base-Backbone interact. energy: -0.861 local terms energy: -338.389301 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1154.926554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.926554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.926554 (E_RNA) where: Base-Base interactions energy: -700.227 where: short stacking energy: -276.418 Base-Backbone interact. energy: -2.287 local terms energy: -317.412889 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -77.453 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -992.644946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.644946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.644946 (E_RNA) where: Base-Base interactions energy: -547.990 where: short stacking energy: -248.531 Base-Backbone interact. energy: 0.698 local terms energy: -310.352606 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -921.882443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.882443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.682443 (E_RNA) where: Base-Base interactions energy: -515.164 where: short stacking energy: -245.736 Base-Backbone interact. energy: -1.754 local terms energy: -271.764249 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -836.152316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.152316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.952316 (E_RNA) where: Base-Base interactions energy: -456.367 where: short stacking energy: -192.450 Base-Backbone interact. energy: -0.699 local terms energy: -245.885921 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -77.666 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -847.065824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.065824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.865824 (E_RNA) where: Base-Base interactions energy: -458.439 where: short stacking energy: -203.574 Base-Backbone interact. energy: 0.787 local terms energy: -256.214391 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1433.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.797207 (E_RNA) where: Base-Base interactions energy: -912.912 where: short stacking energy: -388.361 Base-Backbone interact. energy: -1.495 local terms energy: -389.390699 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -77.719 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -113.021 Dist. restrs. and SS energy: -129.600 (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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1355.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.076320 (E_RNA) where: Base-Base interactions energy: -840.980 where: short stacking energy: -357.792 Base-Backbone interact. energy: -0.206 local terms energy: -380.890276 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -80.721 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -95.456 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1333.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.585836 (E_RNA) where: Base-Base interactions energy: -829.301 where: short stacking energy: -374.213 Base-Backbone interact. energy: -1.296 local terms energy: -365.989003 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -72.714 flat angles C4'-P-C4' energy: -75.669 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1257.723658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.723658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.523658 (E_RNA) where: Base-Base interactions energy: -771.483 where: short stacking energy: -316.049 Base-Backbone interact. energy: -1.138 local terms energy: -351.902838 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -75.500 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1243.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.309149 (E_RNA) where: Base-Base interactions energy: -739.863 where: short stacking energy: -328.259 Base-Backbone interact. energy: -0.664 local terms energy: -369.782456 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -75.293 flat angles C4'-P-C4' energy: -78.742 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -101.048 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1113.921059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.921059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.721059 (E_RNA) where: Base-Base interactions energy: -673.608 where: short stacking energy: -273.281 Base-Backbone interact. energy: -0.135 local terms energy: -306.978225 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -75.472 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: -133.200 (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: 461 Temperature: 1.200000 Total energy: -1003.009350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.009350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.809350 (E_RNA) where: Base-Base interactions energy: -573.030 where: short stacking energy: -252.117 Base-Backbone interact. energy: 0.766 local terms energy: -297.545143 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -879.258807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.258807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.258807 (E_RNA) where: Base-Base interactions energy: -487.331 where: short stacking energy: -221.685 Base-Backbone interact. energy: -1.705 local terms energy: -255.222793 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -883.500202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.500202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.500202 (E_RNA) where: Base-Base interactions energy: -476.232 where: short stacking energy: -218.470 Base-Backbone interact. energy: -0.461 local terms energy: -271.807153 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -835.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.106801 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -187.191 Base-Backbone interact. energy: -3.006 local terms energy: -256.920616 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1397.852472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.852472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.852472 (E_RNA) where: Base-Base interactions energy: -887.428 where: short stacking energy: -376.049 Base-Backbone interact. energy: -1.733 local terms energy: -373.692345 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -74.210 flat angles C4'-P-C4' energy: -73.502 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -99.365 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1369.387125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.387125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.187125 (E_RNA) where: Base-Base interactions energy: -854.533 where: short stacking energy: -351.414 Base-Backbone interact. energy: 2.042 local terms energy: -383.696548 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: -96.199 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1336.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.179438 (E_RNA) where: Base-Base interactions energy: -811.876 where: short stacking energy: -361.724 Base-Backbone interact. energy: -0.742 local terms energy: -387.561367 where: bonds (distance) C4'-P energy: -69.359 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -63.945 tors. eta vs tors. theta energy: -101.913 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1263.015463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.015463 (E_RNA) where: Base-Base interactions energy: -786.248 where: short stacking energy: -309.602 Base-Backbone interact. energy: -2.026 local terms energy: -339.740674 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -84.575 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1239.231018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.231018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.231018 (E_RNA) where: Base-Base interactions energy: -747.984 where: short stacking energy: -320.436 Base-Backbone interact. energy: -3.021 local terms energy: -353.225429 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -85.535 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1099.037787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.037787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.237787 (E_RNA) where: Base-Base interactions energy: -665.716 where: short stacking energy: -279.967 Base-Backbone interact. energy: 1.890 local terms energy: -298.412290 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -994.936746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.936746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.936746 (E_RNA) where: Base-Base interactions energy: -550.316 where: short stacking energy: -235.314 Base-Backbone interact. energy: -2.323 local terms energy: -307.297854 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -896.996168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.996168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.996168 (E_RNA) where: Base-Base interactions energy: -484.892 where: short stacking energy: -218.372 Base-Backbone interact. energy: -2.044 local terms energy: -275.059442 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -72.190 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -919.771387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.771387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.771387 (E_RNA) where: Base-Base interactions energy: -501.832 where: short stacking energy: -235.272 Base-Backbone interact. energy: 2.275 local terms energy: -285.213612 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -854.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.772244 (E_RNA) where: Base-Base interactions energy: -474.832 where: short stacking energy: -232.550 Base-Backbone interact. energy: -1.466 local terms energy: -248.474386 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1405.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.170604 (E_RNA) where: Base-Base interactions energy: -893.841 where: short stacking energy: -366.440 Base-Backbone interact. energy: -2.497 local terms energy: -372.832603 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -82.523 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -102.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1362.724324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.524324 (E_RNA) where: Base-Base interactions energy: -841.050 where: short stacking energy: -370.700 Base-Backbone interact. energy: 0.627 local terms energy: -389.100608 where: bonds (distance) C4'-P energy: -73.623 bonds (distance) P-C4' energy: -72.972 flat angles C4'-P-C4' energy: -85.575 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -105.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1305.534652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.534652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.734652 (E_RNA) where: Base-Base interactions energy: -786.725 where: short stacking energy: -355.928 Base-Backbone interact. energy: -3.149 local terms energy: -378.860434 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -96.161 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1272.793459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.793459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.793459 (E_RNA) where: Base-Base interactions energy: -790.555 where: short stacking energy: -327.293 Base-Backbone interact. energy: 1.563 local terms energy: -348.801514 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -70.574 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -91.712 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1223.686618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.686618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.286618 (E_RNA) where: Base-Base interactions energy: -764.652 where: short stacking energy: -312.595 Base-Backbone interact. energy: 1.998 local terms energy: -329.631652 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -72.950 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -83.899 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1069.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.453106 (E_RNA) where: Base-Base interactions energy: -633.112 where: short stacking energy: -254.640 Base-Backbone interact. energy: -1.494 local terms energy: -308.847608 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -70.072 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1006.263677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.263677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.463677 (E_RNA) where: Base-Base interactions energy: -567.566 where: short stacking energy: -256.619 Base-Backbone interact. energy: -0.159 local terms energy: -301.738715 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -893.216992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.216992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.816992 (E_RNA) where: Base-Base interactions energy: -467.378 where: short stacking energy: -223.343 Base-Backbone interact. energy: -0.866 local terms energy: -293.573046 where: bonds (distance) C4'-P energy: -66.850 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: -131.400 (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: 463 Temperature: 1.300000 Total energy: -849.127311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.127311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.127311 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -192.968 Base-Backbone interact. energy: -1.031 local terms energy: -270.165580 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -862.635298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.635298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.035298 (E_RNA) where: Base-Base interactions energy: -486.380 where: short stacking energy: -227.282 Base-Backbone interact. energy: -0.380 local terms energy: -246.275789 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1413.404372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.404372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.404372 (E_RNA) where: Base-Base interactions energy: -887.816 where: short stacking energy: -374.880 Base-Backbone interact. energy: -2.816 local terms energy: -387.772822 where: bonds (distance) C4'-P energy: -71.397 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -77.393 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -110.996 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1363.421956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.421956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.221956 (E_RNA) where: Base-Base interactions energy: -843.165 where: short stacking energy: -364.120 Base-Backbone interact. energy: 3.298 local terms energy: -390.355633 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -90.239 flat angles P-C4'-P energy: -65.301 tors. eta vs tors. theta energy: -98.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1300.624762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.624762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.424762 (E_RNA) where: Base-Base interactions energy: -820.505 where: short stacking energy: -353.894 Base-Backbone interact. energy: 0.065 local terms energy: -346.984817 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1282.061802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.061802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.061802 (E_RNA) where: Base-Base interactions energy: -773.513 where: short stacking energy: -335.300 Base-Backbone interact. energy: -1.404 local terms energy: -372.144592 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -72.388 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -101.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1223.542582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.542582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.742582 (E_RNA) where: Base-Base interactions energy: -747.243 where: short stacking energy: -308.422 Base-Backbone interact. energy: 0.476 local terms energy: -339.975638 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1108.080356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.080356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.680356 (E_RNA) where: Base-Base interactions energy: -654.430 where: short stacking energy: -291.888 Base-Backbone interact. energy: 1.017 local terms energy: -323.268007 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1014.541861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.541861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.341861 (E_RNA) where: Base-Base interactions energy: -572.426 where: short stacking energy: -257.419 Base-Backbone interact. energy: 2.484 local terms energy: -311.399777 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -912.818001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.818001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.618001 (E_RNA) where: Base-Base interactions energy: -507.286 where: short stacking energy: -218.295 Base-Backbone interact. energy: -1.545 local terms energy: -270.786714 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -852.762634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.762634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.362634 (E_RNA) where: Base-Base interactions energy: -466.673 where: short stacking energy: -208.958 Base-Backbone interact. energy: -0.657 local terms energy: -254.032386 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -849.919701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.919701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.719701 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -216.846 Base-Backbone interact. energy: -1.168 local terms energy: -228.188499 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1395.092298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.092298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.292298 (E_RNA) where: Base-Base interactions energy: -880.205 where: short stacking energy: -378.795 Base-Backbone interact. energy: -0.446 local terms energy: -377.641258 where: bonds (distance) C4'-P energy: -74.974 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -98.469 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1335.663109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.663109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.663109 (E_RNA) where: Base-Base interactions energy: -832.350 where: short stacking energy: -377.153 Base-Backbone interact. energy: 2.086 local terms energy: -370.399346 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -106.055 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1321.310413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.310413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.510413 (E_RNA) where: Base-Base interactions energy: -813.032 where: short stacking energy: -358.344 Base-Backbone interact. energy: -0.482 local terms energy: -370.996844 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -81.115 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -99.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1296.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.718594 (E_RNA) where: Base-Base interactions energy: -804.979 where: short stacking energy: -338.503 Base-Backbone interact. energy: -0.599 local terms energy: -354.139838 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -96.140 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1217.331346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.331346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.331346 (E_RNA) where: Base-Base interactions energy: -761.200 where: short stacking energy: -326.141 Base-Backbone interact. energy: -0.334 local terms energy: -320.797865 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1096.102472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.102472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.302472 (E_RNA) where: Base-Base interactions energy: -642.768 where: short stacking energy: -264.002 Base-Backbone interact. energy: -1.235 local terms energy: -315.299244 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1003.316568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.316568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.516568 (E_RNA) where: Base-Base interactions energy: -572.073 where: short stacking energy: -252.037 Base-Backbone interact. energy: -1.475 local terms energy: -292.968402 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -920.860474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.860474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.060474 (E_RNA) where: Base-Base interactions energy: -514.606 where: short stacking energy: -209.810 Base-Backbone interact. energy: -0.909 local terms energy: -277.545239 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -71.918 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -855.634495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.634495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.834495 (E_RNA) where: Base-Base interactions energy: -481.991 where: short stacking energy: -213.924 Base-Backbone interact. energy: 0.419 local terms energy: -237.262404 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -817.393763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.393763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.193763 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -207.486 Base-Backbone interact. energy: 6.165 local terms energy: -236.543107 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1405.992424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.992424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.992424 (E_RNA) where: Base-Base interactions energy: -900.414 where: short stacking energy: -374.404 Base-Backbone interact. energy: 0.191 local terms energy: -370.769312 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -81.627 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -106.035 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1321.429844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.429844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.429844 (E_RNA) where: Base-Base interactions energy: -808.028 where: short stacking energy: -361.317 Base-Backbone interact. energy: -2.085 local terms energy: -376.317384 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -79.939 flat angles P-C4'-P energy: -60.493 tors. eta vs tors. theta energy: -102.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1308.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.327714 (E_RNA) where: Base-Base interactions energy: -826.779 where: short stacking energy: -355.085 Base-Backbone interact. energy: -0.699 local terms energy: -345.849595 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -106.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1276.477375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.477375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.877375 (E_RNA) where: Base-Base interactions energy: -778.227 where: short stacking energy: -325.905 Base-Backbone interact. energy: -2.970 local terms energy: -365.681102 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -87.581 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -93.915 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1249.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.030244 (E_RNA) where: Base-Base interactions energy: -761.774 where: short stacking energy: -331.412 Base-Backbone interact. energy: 0.937 local terms energy: -355.193010 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -77.433 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1094.061481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.061481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.061481 (E_RNA) where: Base-Base interactions energy: -661.476 where: short stacking energy: -280.162 Base-Backbone interact. energy: 4.053 local terms energy: -301.638835 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1008.264073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.264073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.064073 (E_RNA) where: Base-Base interactions energy: -567.234 where: short stacking energy: -255.584 Base-Backbone interact. energy: -0.703 local terms energy: -307.126756 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -70.229 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -933.064619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.064619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.064619 (E_RNA) where: Base-Base interactions energy: -509.672 where: short stacking energy: -216.045 Base-Backbone interact. energy: -1.492 local terms energy: -286.900371 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -885.258502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.258502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.058502 (E_RNA) where: Base-Base interactions energy: -487.842 where: short stacking energy: -213.469 Base-Backbone interact. energy: -0.434 local terms energy: -263.782132 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -854.081860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.081860 (E_RNA) where: Base-Base interactions energy: -475.046 where: short stacking energy: -211.031 Base-Backbone interact. energy: 1.921 local terms energy: -245.956568 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1421.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.118718 (E_RNA) where: Base-Base interactions energy: -898.553 where: short stacking energy: -372.454 Base-Backbone interact. energy: -1.112 local terms energy: -385.453963 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -103.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1361.219329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.219329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.419329 (E_RNA) where: Base-Base interactions energy: -843.996 where: short stacking energy: -362.495 Base-Backbone interact. energy: -1.150 local terms energy: -379.273285 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -84.833 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -105.909 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1315.543247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.543247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.543247 (E_RNA) where: Base-Base interactions energy: -807.697 where: short stacking energy: -343.019 Base-Backbone interact. energy: -2.623 local terms energy: -370.223652 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -73.032 flat angles C4'-P-C4' energy: -85.596 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -97.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1294.289776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.289776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.489776 (E_RNA) where: Base-Base interactions energy: -805.939 where: short stacking energy: -333.079 Base-Backbone interact. energy: 2.639 local terms energy: -354.190234 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -97.760 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1217.585086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.585086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.785086 (E_RNA) where: Base-Base interactions energy: -747.976 where: short stacking energy: -312.527 Base-Backbone interact. energy: -1.236 local terms energy: -331.573119 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1071.022577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.022577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.422577 (E_RNA) where: Base-Base interactions energy: -639.942 where: short stacking energy: -263.446 Base-Backbone interact. energy: -3.346 local terms energy: -298.134039 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -984.044224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.044224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.044224 (E_RNA) where: Base-Base interactions energy: -538.807 where: short stacking energy: -235.810 Base-Backbone interact. energy: -1.624 local terms energy: -308.613262 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -899.038672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.038672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.638672 (E_RNA) where: Base-Base interactions energy: -509.245 where: short stacking energy: -225.964 Base-Backbone interact. energy: 1.798 local terms energy: -260.191959 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -837.637886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.637886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.437886 (E_RNA) where: Base-Base interactions energy: -451.856 where: short stacking energy: -211.128 Base-Backbone interact. energy: -1.878 local terms energy: -250.704351 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -849.500084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.500084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.700084 (E_RNA) where: Base-Base interactions energy: -471.991 where: short stacking energy: -205.644 Base-Backbone interact. energy: -0.198 local terms energy: -240.511626 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1425.904802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.904802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.304802 (E_RNA) where: Base-Base interactions energy: -897.032 where: short stacking energy: -396.356 Base-Backbone interact. energy: -2.045 local terms energy: -397.228115 where: bonds (distance) C4'-P energy: -66.177 bonds (distance) P-C4' energy: -76.553 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -111.009 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1347.296877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.296877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.296877 (E_RNA) where: Base-Base interactions energy: -855.634 where: short stacking energy: -373.093 Base-Backbone interact. energy: -0.960 local terms energy: -355.702765 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -106.923 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1313.010055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.010055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.010055 (E_RNA) where: Base-Base interactions energy: -804.875 where: short stacking energy: -344.568 Base-Backbone interact. energy: -2.134 local terms energy: -371.001815 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -83.167 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -95.570 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1335.059046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.059046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.259046 (E_RNA) where: Base-Base interactions energy: -837.317 where: short stacking energy: -360.352 Base-Backbone interact. energy: -1.613 local terms energy: -359.328606 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -109.378 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1197.309090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.309090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.309090 (E_RNA) where: Base-Base interactions energy: -724.602 where: short stacking energy: -306.617 Base-Backbone interact. energy: -1.396 local terms energy: -336.310859 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -74.145 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -87.341 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1046.238102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.238102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.038102 (E_RNA) where: Base-Base interactions energy: -601.737 where: short stacking energy: -262.955 Base-Backbone interact. energy: 1.781 local terms energy: -313.082166 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -79.408 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: -133.200 (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: 468 Temperature: 1.200000 Total energy: -992.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.746106 (E_RNA) where: Base-Base interactions energy: -553.630 where: short stacking energy: -238.620 Base-Backbone interact. energy: -0.872 local terms energy: -303.244221 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -864.463141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.463141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.263141 (E_RNA) where: Base-Base interactions energy: -452.956 where: short stacking energy: -181.130 Base-Backbone interact. energy: -1.394 local terms energy: -276.912309 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -864.767617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.767617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.967617 (E_RNA) where: Base-Base interactions energy: -482.570 where: short stacking energy: -204.161 Base-Backbone interact. energy: -0.183 local terms energy: -245.214647 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -857.506165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.506165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.306165 (E_RNA) where: Base-Base interactions energy: -455.532 where: short stacking energy: -206.239 Base-Backbone interact. energy: -0.424 local terms energy: -268.349881 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1423.633739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.633739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.833739 (E_RNA) where: Base-Base interactions energy: -910.889 where: short stacking energy: -391.177 Base-Backbone interact. energy: -1.403 local terms energy: -374.542045 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -81.600 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -106.404 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1375.394172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.394172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.194172 (E_RNA) where: Base-Base interactions energy: -859.582 where: short stacking energy: -359.578 Base-Backbone interact. energy: -0.542 local terms energy: -382.070875 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -74.999 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1310.469875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.469875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.469875 (E_RNA) where: Base-Base interactions energy: -810.234 where: short stacking energy: -356.637 Base-Backbone interact. energy: -1.304 local terms energy: -363.932334 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -103.934 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1312.685680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.685680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.885680 (E_RNA) where: Base-Base interactions energy: -809.545 where: short stacking energy: -357.817 Base-Backbone interact. energy: 1.644 local terms energy: -367.984355 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -57.952 tors. eta vs tors. theta energy: -112.768 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1202.343819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.343819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.143819 (E_RNA) where: Base-Base interactions energy: -743.849 where: short stacking energy: -310.009 Base-Backbone interact. energy: -0.968 local terms energy: -324.326278 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -83.347 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1024.916830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.916830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.516830 (E_RNA) where: Base-Base interactions energy: -587.997 where: short stacking energy: -270.218 Base-Backbone interact. energy: -1.616 local terms energy: -303.904302 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -988.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.761131 (E_RNA) where: Base-Base interactions energy: -570.218 where: short stacking energy: -250.647 Base-Backbone interact. energy: 0.033 local terms energy: -285.576382 where: bonds (distance) C4'-P energy: -63.524 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -909.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.460931 (E_RNA) where: Base-Base interactions energy: -487.064 where: short stacking energy: -213.417 Base-Backbone interact. energy: -0.099 local terms energy: -289.297392 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -75.719 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -861.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.926906 (E_RNA) where: Base-Base interactions energy: -466.196 where: short stacking energy: -217.310 Base-Backbone interact. energy: 1.068 local terms energy: -262.799098 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -824.954314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.954314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.754314 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -202.483 Base-Backbone interact. energy: 0.804 local terms energy: -250.539884 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1421.274278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.274278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.274278 (E_RNA) where: Base-Base interactions energy: -891.854 where: short stacking energy: -384.355 Base-Backbone interact. energy: -2.317 local terms energy: -392.103493 where: bonds (distance) C4'-P energy: -68.989 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -104.027 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1383.362148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.362148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.562148 (E_RNA) where: Base-Base interactions energy: -857.950 where: short stacking energy: -374.687 Base-Backbone interact. energy: -1.043 local terms energy: -387.568646 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -77.904 flat angles C4'-P-C4' energy: -82.204 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -111.700 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1330.965444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.965444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.165444 (E_RNA) where: Base-Base interactions energy: -822.152 where: short stacking energy: -345.701 Base-Backbone interact. energy: -0.799 local terms energy: -371.214281 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1279.752871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.752871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.952871 (E_RNA) where: Base-Base interactions energy: -784.897 where: short stacking energy: -350.686 Base-Backbone interact. energy: -2.643 local terms energy: -355.412917 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -102.372 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1240.560880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.560880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.560880 (E_RNA) where: Base-Base interactions energy: -747.114 where: short stacking energy: -338.259 Base-Backbone interact. energy: -0.914 local terms energy: -357.532451 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -83.373 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -95.225 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1058.363267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.363267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.163267 (E_RNA) where: Base-Base interactions energy: -632.070 where: short stacking energy: -281.686 Base-Backbone interact. energy: -0.973 local terms energy: -292.120729 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: -133.200 (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: 470 Temperature: 1.200000 Total energy: -993.257057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.257057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.857057 (E_RNA) where: Base-Base interactions energy: -576.566 where: short stacking energy: -263.405 Base-Backbone interact. energy: -1.440 local terms energy: -283.850961 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -49.403 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -908.740255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.740255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.740255 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -197.907 Base-Backbone interact. energy: -0.040 local terms energy: -300.913949 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -71.919 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -861.337929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.337929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.937929 (E_RNA) where: Base-Base interactions energy: -494.002 where: short stacking energy: -215.723 Base-Backbone interact. energy: -2.602 local terms energy: -233.333310 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -830.044113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.044113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.044113 (E_RNA) where: Base-Base interactions energy: -472.993 where: short stacking energy: -200.450 Base-Backbone interact. energy: 1.944 local terms energy: -223.995688 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1410.598562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.598562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.398562 (E_RNA) where: Base-Base interactions energy: -890.715 where: short stacking energy: -373.353 Base-Backbone interact. energy: -1.027 local terms energy: -385.656456 where: bonds (distance) C4'-P energy: -73.264 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -83.092 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -107.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1369.431532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.431532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.431532 (E_RNA) where: Base-Base interactions energy: -845.380 where: short stacking energy: -369.188 Base-Backbone interact. energy: 2.054 local terms energy: -391.105746 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -119.807 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1319.826578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.826578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.026578 (E_RNA) where: Base-Base interactions energy: -821.360 where: short stacking energy: -357.044 Base-Backbone interact. energy: -0.753 local terms energy: -360.913403 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1283.071026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.071026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.071026 (E_RNA) where: Base-Base interactions energy: -791.052 where: short stacking energy: -348.608 Base-Backbone interact. energy: -2.162 local terms energy: -354.857107 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -88.985 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -100.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1211.866248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.866248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.866248 (E_RNA) where: Base-Base interactions energy: -736.815 where: short stacking energy: -314.892 Base-Backbone interact. energy: -0.439 local terms energy: -339.612497 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1060.632928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.632928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.832928 (E_RNA) where: Base-Base interactions energy: -595.553 where: short stacking energy: -263.862 Base-Backbone interact. energy: -0.121 local terms energy: -328.158690 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: -136.800 (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: 471 Temperature: 1.200000 Total energy: -1031.377688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.377688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.377688 (E_RNA) where: Base-Base interactions energy: -596.559 where: short stacking energy: -237.514 Base-Backbone interact. energy: -1.306 local terms energy: -298.512391 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -70.919 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -890.955497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.955497 (E_RNA) where: Base-Base interactions energy: -485.642 where: short stacking energy: -230.830 Base-Backbone interact. energy: -0.265 local terms energy: -270.048705 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -49.108 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -856.695433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.695433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.695433 (E_RNA) where: Base-Base interactions energy: -468.353 where: short stacking energy: -195.525 Base-Backbone interact. energy: 4.650 local terms energy: -257.992486 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -858.058886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.058886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.658886 (E_RNA) where: Base-Base interactions energy: -472.677 where: short stacking energy: -217.412 Base-Backbone interact. energy: 1.559 local terms energy: -255.540838 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1400.563372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.563372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.763372 (E_RNA) where: Base-Base interactions energy: -868.117 where: short stacking energy: -376.698 Base-Backbone interact. energy: -2.347 local terms energy: -393.299427 where: bonds (distance) C4'-P energy: -75.939 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1375.320440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.520440 (E_RNA) where: Base-Base interactions energy: -855.504 where: short stacking energy: -370.962 Base-Backbone interact. energy: -0.826 local terms energy: -382.190665 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -80.841 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -106.846 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1312.961297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.961297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.961297 (E_RNA) where: Base-Base interactions energy: -801.114 where: short stacking energy: -349.918 Base-Backbone interact. energy: -2.087 local terms energy: -374.760622 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -101.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1289.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.533593 (E_RNA) where: Base-Base interactions energy: -822.430 where: short stacking energy: -349.272 Base-Backbone interact. energy: -0.637 local terms energy: -336.467385 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -80.292 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -103.304 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1212.612954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.612954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.212954 (E_RNA) where: Base-Base interactions energy: -735.842 where: short stacking energy: -314.385 Base-Backbone interact. energy: -1.984 local terms energy: -343.386978 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -71.447 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -91.182 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1042.446227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.446227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.646227 (E_RNA) where: Base-Base interactions energy: -608.402 where: short stacking energy: -270.494 Base-Backbone interact. energy: -1.660 local terms energy: -295.584760 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 1.200000 Total energy: -976.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.483341 (E_RNA) where: Base-Base interactions energy: -573.755 where: short stacking energy: -251.423 Base-Backbone interact. energy: -2.514 local terms energy: -269.214562 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -868.524926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.724926 (E_RNA) where: Base-Base interactions energy: -473.169 where: short stacking energy: -220.420 Base-Backbone interact. energy: -1.498 local terms energy: -266.058138 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -895.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.425214 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -209.547 Base-Backbone interact. energy: -0.762 local terms energy: -240.462669 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -861.891695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.891695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.091695 (E_RNA) where: Base-Base interactions energy: -466.472 where: short stacking energy: -202.547 Base-Backbone interact. energy: -0.568 local terms energy: -267.052193 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -68.355 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1416.205612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.205612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.405612 (E_RNA) where: Base-Base interactions energy: -882.140 where: short stacking energy: -379.638 Base-Backbone interact. energy: -2.412 local terms energy: -394.853906 where: bonds (distance) C4'-P energy: -69.272 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -90.068 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -109.816 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1390.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.169048 (E_RNA) where: Base-Base interactions energy: -864.468 where: short stacking energy: -370.063 Base-Backbone interact. energy: 0.191 local terms energy: -389.892386 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -76.736 flat angles C4'-P-C4' energy: -86.123 flat angles P-C4'-P energy: -56.727 tors. eta vs tors. theta energy: -110.511 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1315.119605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.119605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.119605 (E_RNA) where: Base-Base interactions energy: -814.298 where: short stacking energy: -343.832 Base-Backbone interact. energy: -1.717 local terms energy: -364.104333 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -102.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1299.863437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.863437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.863437 (E_RNA) where: Base-Base interactions energy: -798.058 where: short stacking energy: -339.837 Base-Backbone interact. energy: -1.105 local terms energy: -365.700588 where: bonds (distance) C4'-P energy: -69.760 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -77.056 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -102.969 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1176.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.032553 (E_RNA) where: Base-Base interactions energy: -716.339 where: short stacking energy: -308.286 Base-Backbone interact. energy: -2.223 local terms energy: -321.470809 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -75.231 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: -136.800 (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: 473 Temperature: 1.150000 Total energy: -1046.757973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.757973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.357973 (E_RNA) where: Base-Base interactions energy: -598.825 where: short stacking energy: -269.891 Base-Backbone interact. energy: 0.302 local terms energy: -316.835337 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -70.582 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -990.884354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.884354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.084354 (E_RNA) where: Base-Base interactions energy: -550.021 where: short stacking energy: -234.870 Base-Backbone interact. energy: -2.312 local terms energy: -301.751323 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -942.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.287972 (E_RNA) where: Base-Base interactions energy: -530.397 where: short stacking energy: -239.889 Base-Backbone interact. energy: -0.497 local terms energy: -276.394072 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -846.124833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.124833 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -201.704 Base-Backbone interact. energy: -1.008 local terms energy: -257.831905 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -827.137779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.137779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.737779 (E_RNA) where: Base-Base interactions energy: -452.897 where: short stacking energy: -195.378 Base-Backbone interact. energy: -2.039 local terms energy: -240.801677 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1416.444684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.444684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.644684 (E_RNA) where: Base-Base interactions energy: -890.384 where: short stacking energy: -373.251 Base-Backbone interact. energy: -1.979 local terms energy: -387.282030 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -86.674 flat angles P-C4'-P energy: -56.552 tors. eta vs tors. theta energy: -98.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1397.060231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.060231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.260231 (E_RNA) where: Base-Base interactions energy: -874.521 where: short stacking energy: -396.086 Base-Backbone interact. energy: 0.751 local terms energy: -386.490656 where: bonds (distance) C4'-P energy: -73.094 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -57.565 tors. eta vs tors. theta energy: -110.174 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1311.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.452260 (E_RNA) where: Base-Base interactions energy: -821.538 where: short stacking energy: -363.251 Base-Backbone interact. energy: -1.100 local terms energy: -351.813759 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -72.087 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -105.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1318.349808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.349808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.949808 (E_RNA) where: Base-Base interactions energy: -838.527 where: short stacking energy: -372.183 Base-Backbone interact. energy: -2.359 local terms energy: -346.064123 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -77.170 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -102.957 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1179.670317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.670317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.670317 (E_RNA) where: Base-Base interactions energy: -701.561 where: short stacking energy: -286.227 Base-Backbone interact. energy: -3.246 local terms energy: -339.863190 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1046.007278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.007278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.807278 (E_RNA) where: Base-Base interactions energy: -582.556 where: short stacking energy: -254.012 Base-Backbone interact. energy: -1.404 local terms energy: -328.847428 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1014.113223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.113223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.313223 (E_RNA) where: Base-Base interactions energy: -582.969 where: short stacking energy: -254.115 Base-Backbone interact. energy: 0.178 local terms energy: -294.522020 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -898.337759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.337759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.537759 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -216.251 Base-Backbone interact. energy: -4.388 local terms energy: -272.530070 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -857.262054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.262054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.462054 (E_RNA) where: Base-Base interactions energy: -474.434 where: short stacking energy: -192.532 Base-Backbone interact. energy: 1.129 local terms energy: -247.156957 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -834.379760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.379760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.979760 (E_RNA) where: Base-Base interactions energy: -458.300 where: short stacking energy: -211.498 Base-Backbone interact. energy: 0.543 local terms energy: -245.222406 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1413.372505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.372505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.572505 (E_RNA) where: Base-Base interactions energy: -893.095 where: short stacking energy: -381.012 Base-Backbone interact. energy: -3.820 local terms energy: -379.657545 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -108.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1386.146303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.146303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.346303 (E_RNA) where: Base-Base interactions energy: -872.485 where: short stacking energy: -387.153 Base-Backbone interact. energy: -0.126 local terms energy: -376.734835 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -75.905 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -122.175 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1333.429303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.429303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.629303 (E_RNA) where: Base-Base interactions energy: -807.282 where: short stacking energy: -352.034 Base-Backbone interact. energy: -2.700 local terms energy: -386.648057 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -90.908 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -106.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1304.339227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.339227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.139227 (E_RNA) where: Base-Base interactions energy: -799.249 where: short stacking energy: -339.499 Base-Backbone interact. energy: -2.019 local terms energy: -369.871080 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -71.459 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -90.632 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1177.589166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.589166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.589166 (E_RNA) where: Base-Base interactions energy: -710.729 where: short stacking energy: -289.557 Base-Backbone interact. energy: -1.188 local terms energy: -330.672836 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1050.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.993990 (E_RNA) where: Base-Base interactions energy: -603.294 where: short stacking energy: -271.470 Base-Backbone interact. energy: -0.587 local terms energy: -313.113050 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -65.724 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -54.232 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: -133.200 (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: 475 Temperature: 1.200000 Total energy: -1038.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.848672 (E_RNA) where: Base-Base interactions energy: -594.486 where: short stacking energy: -256.308 Base-Backbone interact. energy: -1.508 local terms energy: -305.854051 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -877.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.739629 (E_RNA) where: Base-Base interactions energy: -462.696 where: short stacking energy: -193.161 Base-Backbone interact. energy: -0.330 local terms energy: -279.713350 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -859.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.780050 (E_RNA) where: Base-Base interactions energy: -475.934 where: short stacking energy: -204.614 Base-Backbone interact. energy: -2.117 local terms energy: -249.729374 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -887.187498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.187498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.987498 (E_RNA) where: Base-Base interactions energy: -487.500 where: short stacking energy: -215.402 Base-Backbone interact. energy: -1.339 local terms energy: -265.148741 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1416.241031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.241031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.241031 (E_RNA) where: Base-Base interactions energy: -899.422 where: short stacking energy: -379.838 Base-Backbone interact. energy: -2.359 local terms energy: -379.460071 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -83.071 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -106.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1358.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.672181 (E_RNA) where: Base-Base interactions energy: -845.663 where: short stacking energy: -361.785 Base-Backbone interact. energy: 0.911 local terms energy: -376.919341 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -107.914 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1298.114902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.114902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.914902 (E_RNA) where: Base-Base interactions energy: -800.749 where: short stacking energy: -344.791 Base-Backbone interact. energy: 1.879 local terms energy: -366.045749 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -79.483 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -103.355 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1293.406152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.406152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.406152 (E_RNA) where: Base-Base interactions energy: -793.387 where: short stacking energy: -348.449 Base-Backbone interact. energy: -0.399 local terms energy: -364.620333 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -69.044 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -56.130 tors. eta vs tors. theta energy: -103.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1164.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.717607 (E_RNA) where: Base-Base interactions energy: -696.400 where: short stacking energy: -312.633 Base-Backbone interact. energy: -0.735 local terms energy: -330.582721 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -86.487 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1105.030268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.030268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.830268 (E_RNA) where: Base-Base interactions energy: -651.400 where: short stacking energy: -314.388 Base-Backbone interact. energy: -1.076 local terms energy: -319.354725 where: bonds (distance) C4'-P energy: -67.293 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: -133.200 (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: 476 Temperature: 1.200000 Total energy: -1034.828371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.828371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.628371 (E_RNA) where: Base-Base interactions energy: -604.589 where: short stacking energy: -268.725 Base-Backbone interact. energy: -0.458 local terms energy: -296.581095 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -66.114 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -900.466574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.466574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.666574 (E_RNA) where: Base-Base interactions energy: -473.674 where: short stacking energy: -210.617 Base-Backbone interact. energy: 0.001 local terms energy: -289.993478 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -862.470108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.470108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470108 (E_RNA) where: Base-Base interactions energy: -489.571 where: short stacking energy: -227.029 Base-Backbone interact. energy: 1.738 local terms energy: -239.637155 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -135.000 (S_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: 476 Temperature: 1.350000 Total energy: -860.641243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.641243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.241243 (E_RNA) where: Base-Base interactions energy: -460.893 where: short stacking energy: -203.349 Base-Backbone interact. energy: 0.178 local terms energy: -268.525931 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1405.090287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.090287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.290287 (E_RNA) where: Base-Base interactions energy: -879.284 where: short stacking energy: -375.147 Base-Backbone interact. energy: -2.138 local terms energy: -386.867615 where: bonds (distance) C4'-P energy: -78.176 bonds (distance) P-C4' energy: -64.590 flat angles C4'-P-C4' energy: -82.787 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -103.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1390.877298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.877298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.077298 (E_RNA) where: Base-Base interactions energy: -876.048 where: short stacking energy: -374.069 Base-Backbone interact. energy: -1.074 local terms energy: -376.954781 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -86.772 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -107.685 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1317.706618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.706618 (E_RNA) where: Base-Base interactions energy: -820.171 where: short stacking energy: -372.688 Base-Backbone interact. energy: -0.198 local terms energy: -362.338497 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -77.348 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -96.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1289.067532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.067532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.267532 (E_RNA) where: Base-Base interactions energy: -786.458 where: short stacking energy: -340.466 Base-Backbone interact. energy: -1.187 local terms energy: -364.623091 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -79.332 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -108.312 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1155.690246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.690246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.090246 (E_RNA) where: Base-Base interactions energy: -716.342 where: short stacking energy: -308.613 Base-Backbone interact. energy: -0.818 local terms energy: -308.930996 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -82.143 Dist. restrs. and SS energy: -129.600 (S_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: 477 Temperature: 1.150000 Total energy: -1065.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.668063 (E_RNA) where: Base-Base interactions energy: -625.034 where: short stacking energy: -262.741 Base-Backbone interact. energy: -2.093 local terms energy: -306.540912 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -70.575 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1017.092195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.092195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.292195 (E_RNA) where: Base-Base interactions energy: -580.220 where: short stacking energy: -263.989 Base-Backbone interact. energy: 0.017 local terms energy: -309.089564 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -901.287423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.287423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.087423 (E_RNA) where: Base-Base interactions energy: -495.271 where: short stacking energy: -205.393 Base-Backbone interact. energy: -1.815 local terms energy: -271.001663 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -876.441526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.441526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.241526 (E_RNA) where: Base-Base interactions energy: -479.079 where: short stacking energy: -223.044 Base-Backbone interact. energy: -2.397 local terms energy: -261.765566 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -843.912685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.912685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.712685 (E_RNA) where: Base-Base interactions energy: -454.003 where: short stacking energy: -197.489 Base-Backbone interact. energy: 0.253 local terms energy: -256.962310 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1363.538643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.538643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.538643 (E_RNA) where: Base-Base interactions energy: -840.880 where: short stacking energy: -373.460 Base-Backbone interact. energy: -0.544 local terms energy: -387.114871 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -77.180 flat angles C4'-P-C4' energy: -83.406 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -103.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1383.868761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.868761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.068761 (E_RNA) where: Base-Base interactions energy: -860.126 where: short stacking energy: -363.083 Base-Backbone interact. energy: -3.174 local terms energy: -383.768227 where: bonds (distance) C4'-P energy: -77.875 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -111.076 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1317.887109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.887109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.087109 (E_RNA) where: Base-Base interactions energy: -813.158 where: short stacking energy: -358.218 Base-Backbone interact. energy: -1.820 local terms energy: -366.108432 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1277.931569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.931569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.331569 (E_RNA) where: Base-Base interactions energy: -794.149 where: short stacking energy: -343.779 Base-Backbone interact. energy: -1.401 local terms energy: -352.781026 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -83.413 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1183.155366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.155366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.355366 (E_RNA) where: Base-Base interactions energy: -719.524 where: short stacking energy: -316.891 Base-Backbone interact. energy: -0.401 local terms energy: -335.430269 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1060.331165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.331165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.931165 (E_RNA) where: Base-Base interactions energy: -610.156 where: short stacking energy: -283.190 Base-Backbone interact. energy: -0.614 local terms energy: -318.160783 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1014.562435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.562435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.562435 (E_RNA) where: Base-Base interactions energy: -588.415 where: short stacking energy: -275.763 Base-Backbone interact. energy: 1.936 local terms energy: -293.082637 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -67.077 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -883.931111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.931111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.931111 (E_RNA) where: Base-Base interactions energy: -470.033 where: short stacking energy: -218.820 Base-Backbone interact. energy: 3.350 local terms energy: -282.247696 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -846.420681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.420681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.420681 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -200.515 Base-Backbone interact. energy: -1.062 local terms energy: -265.320284 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: -135.000 (S_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: 478 Temperature: 1.350000 Total energy: -836.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.744772 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -196.264 Base-Backbone interact. energy: -0.974 local terms energy: -260.447028 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1375.538649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.538649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.138649 (E_RNA) where: Base-Base interactions energy: -864.348 where: short stacking energy: -390.672 Base-Backbone interact. energy: -2.225 local terms energy: -377.565946 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1388.268191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.268191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.268191 (E_RNA) where: Base-Base interactions energy: -889.045 where: short stacking energy: -371.233 Base-Backbone interact. energy: -1.528 local terms energy: -362.695288 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -104.567 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1330.598571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.598571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.598571 (E_RNA) where: Base-Base interactions energy: -819.466 where: short stacking energy: -373.790 Base-Backbone interact. energy: -0.345 local terms energy: -375.788333 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -81.389 flat angles C4'-P-C4' energy: -71.097 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -115.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1281.785114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.785114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.585114 (E_RNA) where: Base-Base interactions energy: -778.293 where: short stacking energy: -337.437 Base-Backbone interact. energy: -1.169 local terms energy: -369.123939 where: bonds (distance) C4'-P energy: -65.713 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -57.965 tors. eta vs tors. theta energy: -100.498 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1201.385296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.385296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.985296 (E_RNA) where: Base-Base interactions energy: -718.114 where: short stacking energy: -305.977 Base-Backbone interact. energy: 2.142 local terms energy: -354.013857 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -74.199 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -89.366 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1065.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.439119 (E_RNA) where: Base-Base interactions energy: -623.529 where: short stacking energy: -275.892 Base-Backbone interact. energy: -1.205 local terms energy: -307.704385 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: -133.200 (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: 479 Temperature: 1.200000 Total energy: -997.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.862478 (E_RNA) where: Base-Base interactions energy: -574.439 where: short stacking energy: -242.365 Base-Backbone interact. energy: 1.397 local terms energy: -287.819856 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -884.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.876836 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -206.899 Base-Backbone interact. energy: 0.518 local terms energy: -279.806336 where: bonds (distance) C4'-P energy: -63.812 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -838.707203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.707203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.307203 (E_RNA) where: Base-Base interactions energy: -460.316 where: short stacking energy: -194.654 Base-Backbone interact. energy: 0.540 local terms energy: -247.530903 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -820.370810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.370810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.170810 (E_RNA) where: Base-Base interactions energy: -446.837 where: short stacking energy: -194.029 Base-Backbone interact. energy: 1.659 local terms energy: -241.992722 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1393.210848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.210848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.210848 (E_RNA) where: Base-Base interactions energy: -870.782 where: short stacking energy: -382.390 Base-Backbone interact. energy: -0.956 local terms energy: -386.472567 where: bonds (distance) C4'-P energy: -71.187 bonds (distance) P-C4' energy: -78.413 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -113.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1389.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.136029 (E_RNA) where: Base-Base interactions energy: -877.904 where: short stacking energy: -376.397 Base-Backbone interact. energy: 1.539 local terms energy: -377.770545 where: bonds (distance) C4'-P energy: -69.983 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -84.322 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -108.773 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1323.061494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.061494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.661494 (E_RNA) where: Base-Base interactions energy: -823.635 where: short stacking energy: -354.721 Base-Backbone interact. energy: -0.720 local terms energy: -367.306387 where: bonds (distance) C4'-P energy: -71.214 bonds (distance) P-C4' energy: -67.060 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -105.501 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1295.038032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.038032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.438032 (E_RNA) where: Base-Base interactions energy: -796.774 where: short stacking energy: -352.979 Base-Backbone interact. energy: -1.305 local terms energy: -367.359155 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -100.814 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1192.843739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.843739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.043739 (E_RNA) where: Base-Base interactions energy: -716.724 where: short stacking energy: -308.641 Base-Backbone interact. energy: 0.911 local terms energy: -340.230702 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1059.416605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.416605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.216605 (E_RNA) where: Base-Base interactions energy: -600.257 where: short stacking energy: -280.125 Base-Backbone interact. energy: -1.284 local terms energy: -324.675367 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: -133.200 (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: 480 Temperature: 1.200000 Total energy: -1001.822865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.822865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.422865 (E_RNA) where: Base-Base interactions energy: -552.950 where: short stacking energy: -227.220 Base-Backbone interact. energy: -2.119 local terms energy: -315.353429 where: bonds (distance) C4'-P energy: -73.025 bonds (distance) P-C4' energy: -69.471 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -45.814 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -904.753988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.953988 (E_RNA) where: Base-Base interactions energy: -512.655 where: short stacking energy: -237.059 Base-Backbone interact. energy: -0.646 local terms energy: -254.652581 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -865.426105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.426105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.626105 (E_RNA) where: Base-Base interactions energy: -478.037 where: short stacking energy: -213.695 Base-Backbone interact. energy: -1.174 local terms energy: -249.415631 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -853.899742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.899742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.299742 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -185.633 Base-Backbone interact. energy: -2.182 local terms energy: -271.436557 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1401.146763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.146763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.946763 (E_RNA) where: Base-Base interactions energy: -874.264 where: short stacking energy: -377.532 Base-Backbone interact. energy: 0.729 local terms energy: -394.411866 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -79.876 flat angles C4'-P-C4' energy: -83.015 flat angles P-C4'-P energy: -58.128 tors. eta vs tors. theta energy: -106.331 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1385.902866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.902866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.702866 (E_RNA) where: Base-Base interactions energy: -861.441 where: short stacking energy: -367.729 Base-Backbone interact. energy: -2.443 local terms energy: -388.818990 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -74.401 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -102.506 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1324.895535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.895535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.095535 (E_RNA) where: Base-Base interactions energy: -824.076 where: short stacking energy: -360.406 Base-Backbone interact. energy: -1.522 local terms energy: -362.497468 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -58.032 tors. eta vs tors. theta energy: -106.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1293.360642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.360642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.560642 (E_RNA) where: Base-Base interactions energy: -786.958 where: short stacking energy: -343.871 Base-Backbone interact. energy: 1.711 local terms energy: -371.312866 where: bonds (distance) C4'-P energy: -76.722 bonds (distance) P-C4' energy: -76.633 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -99.181 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1219.383897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.383897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.383897 (E_RNA) where: Base-Base interactions energy: -745.681 where: short stacking energy: -312.511 Base-Backbone interact. energy: -0.311 local terms energy: -338.392202 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1088.122458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.122458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.322458 (E_RNA) where: Base-Base interactions energy: -645.990 where: short stacking energy: -283.462 Base-Backbone interact. energy: -2.295 local terms energy: -303.036818 where: bonds (distance) C4'-P energy: -71.853 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1045.042986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.042986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.242986 (E_RNA) where: Base-Base interactions energy: -598.475 where: short stacking energy: -289.267 Base-Backbone interact. energy: 4.729 local terms energy: -314.497111 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -903.364093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.364093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.364093 (E_RNA) where: Base-Base interactions energy: -494.737 where: short stacking energy: -197.221 Base-Backbone interact. energy: 0.172 local terms energy: -273.799086 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -67.167 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -856.586090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.586090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.586090 (E_RNA) where: Base-Base interactions energy: -450.067 where: short stacking energy: -200.384 Base-Backbone interact. energy: -1.026 local terms energy: -270.493078 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: -135.000 (S_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: 481 Temperature: 1.350000 Total energy: -823.011561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.011561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.011561 (E_RNA) where: Base-Base interactions energy: -461.906 where: short stacking energy: -183.871 Base-Backbone interact. energy: -2.429 local terms energy: -223.676606 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1404.438603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.438603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.638603 (E_RNA) where: Base-Base interactions energy: -874.226 where: short stacking energy: -387.167 Base-Backbone interact. energy: -0.916 local terms energy: -392.496004 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -85.952 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -103.338 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1364.766196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.766196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.766196 (E_RNA) where: Base-Base interactions energy: -839.695 where: short stacking energy: -372.393 Base-Backbone interact. energy: -0.255 local terms energy: -389.815693 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -84.496 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -105.776 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1322.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.965927 (E_RNA) where: Base-Base interactions energy: -805.507 where: short stacking energy: -341.060 Base-Backbone interact. energy: 0.102 local terms energy: -382.560255 where: bonds (distance) C4'-P energy: -69.086 bonds (distance) P-C4' energy: -79.981 flat angles C4'-P-C4' energy: -75.317 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -101.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1299.323269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.323269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.523269 (E_RNA) where: Base-Base interactions energy: -809.759 where: short stacking energy: -339.710 Base-Backbone interact. energy: -0.573 local terms energy: -352.190959 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -96.352 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1180.458714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.458714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.458714 (E_RNA) where: Base-Base interactions energy: -714.540 where: short stacking energy: -314.485 Base-Backbone interact. energy: -2.211 local terms energy: -328.707268 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1094.052858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.852858 (E_RNA) where: Base-Base interactions energy: -656.795 where: short stacking energy: -260.069 Base-Backbone interact. energy: -0.843 local terms energy: -303.214919 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: -133.200 (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: 482 Temperature: 1.200000 Total energy: -991.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.200585 (E_RNA) where: Base-Base interactions energy: -550.662 where: short stacking energy: -247.043 Base-Backbone interact. energy: -0.619 local terms energy: -304.919668 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -75.412 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -915.259095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.259095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.459095 (E_RNA) where: Base-Base interactions energy: -515.797 where: short stacking energy: -220.015 Base-Backbone interact. energy: -1.168 local terms energy: -261.494411 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -852.919722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.919722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.719722 (E_RNA) where: Base-Base interactions energy: -467.537 where: short stacking energy: -205.508 Base-Backbone interact. energy: -0.708 local terms energy: -251.475347 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -834.205685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.205685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.605685 (E_RNA) where: Base-Base interactions energy: -467.566 where: short stacking energy: -208.335 Base-Backbone interact. energy: 5.243 local terms energy: -251.282863 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1402.360332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.360332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.160332 (E_RNA) where: Base-Base interactions energy: -863.196 where: short stacking energy: -367.162 Base-Backbone interact. energy: -2.217 local terms energy: -403.747939 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -76.824 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -109.747 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1383.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.132574 (E_RNA) where: Base-Base interactions energy: -851.793 where: short stacking energy: -382.809 Base-Backbone interact. energy: -0.709 local terms energy: -395.629986 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -77.458 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -115.274 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1325.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.029965 (E_RNA) where: Base-Base interactions energy: -821.740 where: short stacking energy: -360.906 Base-Backbone interact. energy: -0.671 local terms energy: -369.619316 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -112.452 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1279.741564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.741564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.741564 (E_RNA) where: Base-Base interactions energy: -789.019 where: short stacking energy: -342.639 Base-Backbone interact. energy: 0.034 local terms energy: -355.756554 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -57.327 tors. eta vs tors. theta energy: -95.948 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1196.179342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.179342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.379342 (E_RNA) where: Base-Base interactions energy: -733.175 where: short stacking energy: -323.665 Base-Backbone interact. energy: 0.643 local terms energy: -335.847144 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -88.246 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1111.819598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.819598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.819598 (E_RNA) where: Base-Base interactions energy: -650.599 where: short stacking energy: -274.945 Base-Backbone interact. energy: -2.321 local terms energy: -323.899681 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -75.307 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1027.022132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.022132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.822132 (E_RNA) where: Base-Base interactions energy: -572.835 where: short stacking energy: -255.547 Base-Backbone interact. energy: -0.443 local terms energy: -320.543339 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -71.960 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -883.553890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.553890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.753890 (E_RNA) where: Base-Base interactions energy: -476.107 where: short stacking energy: -213.090 Base-Backbone interact. energy: -0.974 local terms energy: -269.672914 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -853.101332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.101332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.901332 (E_RNA) where: Base-Base interactions energy: -462.899 where: short stacking energy: -211.758 Base-Backbone interact. energy: 1.952 local terms energy: -267.953727 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -827.676167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.676167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.076167 (E_RNA) where: Base-Base interactions energy: -454.921 where: short stacking energy: -197.046 Base-Backbone interact. energy: -1.893 local terms energy: -241.262442 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1424.312648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.312648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.112648 (E_RNA) where: Base-Base interactions energy: -903.959 where: short stacking energy: -386.200 Base-Backbone interact. energy: -0.618 local terms energy: -386.535968 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -74.907 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -111.576 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1383.763563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.563563 (E_RNA) where: Base-Base interactions energy: -859.242 where: short stacking energy: -380.585 Base-Backbone interact. energy: -1.552 local terms energy: -389.769142 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -83.435 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -114.054 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1331.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.405782 (E_RNA) where: Base-Base interactions energy: -817.905 where: short stacking energy: -359.726 Base-Backbone interact. energy: -0.871 local terms energy: -377.629916 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -79.062 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -104.904 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1300.636055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.836055 (E_RNA) where: Base-Base interactions energy: -787.772 where: short stacking energy: -337.872 Base-Backbone interact. energy: -0.806 local terms energy: -375.258260 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -80.334 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -100.587 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1164.133043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.133043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.133043 (E_RNA) where: Base-Base interactions energy: -716.787 where: short stacking energy: -315.177 Base-Backbone interact. energy: 2.190 local terms energy: -314.536579 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -74.554 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -87.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1089.315206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.315206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.515206 (E_RNA) where: Base-Base interactions energy: -644.465 where: short stacking energy: -275.945 Base-Backbone interact. energy: 0.576 local terms energy: -308.625769 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -991.176519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.176519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.176519 (E_RNA) where: Base-Base interactions energy: -564.141 where: short stacking energy: -251.437 Base-Backbone interact. energy: -0.231 local terms energy: -291.804468 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -906.538568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.538568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.338568 (E_RNA) where: Base-Base interactions energy: -506.744 where: short stacking energy: -231.277 Base-Backbone interact. energy: -0.777 local terms energy: -265.817961 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -866.909465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.909465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.909465 (E_RNA) where: Base-Base interactions energy: -483.531 where: short stacking energy: -232.459 Base-Backbone interact. energy: 1.770 local terms energy: -250.148968 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -862.696344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.696344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.696344 (E_RNA) where: Base-Base interactions energy: -479.042 where: short stacking energy: -205.222 Base-Backbone interact. energy: -0.966 local terms energy: -256.688286 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -126.000 (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: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1430.020535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.020535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.020535 (E_RNA) where: Base-Base interactions energy: -907.623 where: short stacking energy: -383.838 Base-Backbone interact. energy: -1.896 local terms energy: -385.501563 where: bonds (distance) C4'-P energy: -64.611 bonds (distance) P-C4' energy: -77.457 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -57.667 tors. eta vs tors. theta energy: -108.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1365.433932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.433932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.233932 (E_RNA) where: Base-Base interactions energy: -851.775 where: short stacking energy: -379.301 Base-Backbone interact. energy: -0.301 local terms energy: -380.157842 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -80.071 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -115.385 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1339.600856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.600856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.400856 (E_RNA) where: Base-Base interactions energy: -817.240 where: short stacking energy: -367.193 Base-Backbone interact. energy: -0.644 local terms energy: -388.517577 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -73.510 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -57.154 tors. eta vs tors. theta energy: -110.791 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1265.873712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.873712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.073712 (E_RNA) where: Base-Base interactions energy: -771.899 where: short stacking energy: -322.793 Base-Backbone interact. energy: -1.272 local terms energy: -355.903105 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -95.258 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1203.387054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.387054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.187054 (E_RNA) where: Base-Base interactions energy: -720.371 where: short stacking energy: -292.531 Base-Backbone interact. energy: -0.928 local terms energy: -348.888078 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -76.298 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -90.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1122.101811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.101811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.301811 (E_RNA) where: Base-Base interactions energy: -667.904 where: short stacking energy: -295.569 Base-Backbone interact. energy: -1.132 local terms energy: -316.266599 where: bonds (distance) C4'-P energy: -66.722 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1013.148791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.148791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.948791 (E_RNA) where: Base-Base interactions energy: -577.057 where: short stacking energy: -250.028 Base-Backbone interact. energy: 1.747 local terms energy: -304.638959 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -905.725907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.725907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.725907 (E_RNA) where: Base-Base interactions energy: -487.848 where: short stacking energy: -227.734 Base-Backbone interact. energy: -1.931 local terms energy: -280.946890 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -886.908429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.908429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.708429 (E_RNA) where: Base-Base interactions energy: -484.136 where: short stacking energy: -205.009 Base-Backbone interact. energy: 0.439 local terms energy: -270.011585 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -805.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.293386 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -188.209 Base-Backbone interact. energy: -1.155 local terms energy: -232.296713 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1422.609912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.609912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.609912 (E_RNA) where: Base-Base interactions energy: -903.908 where: short stacking energy: -370.372 Base-Backbone interact. energy: 0.021 local terms energy: -383.722943 where: bonds (distance) C4'-P energy: -70.429 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -112.730 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1390.231079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.231079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.431079 (E_RNA) where: Base-Base interactions energy: -859.004 where: short stacking energy: -383.256 Base-Backbone interact. energy: -0.430 local terms energy: -393.996882 where: bonds (distance) C4'-P energy: -75.043 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -119.806 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1354.612879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.612879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.212879 (E_RNA) where: Base-Base interactions energy: -854.374 where: short stacking energy: -382.062 Base-Backbone interact. energy: -2.510 local terms energy: -366.328322 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -111.835 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1264.906896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.906896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.706896 (E_RNA) where: Base-Base interactions energy: -786.319 where: short stacking energy: -333.530 Base-Backbone interact. energy: -0.289 local terms energy: -345.098695 where: bonds (distance) C4'-P energy: -64.790 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -89.850 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1185.109814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.109814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.109814 (E_RNA) where: Base-Base interactions energy: -696.546 where: short stacking energy: -292.775 Base-Backbone interact. energy: -0.732 local terms energy: -352.831630 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -70.849 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -89.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1116.177906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.177906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.977906 (E_RNA) where: Base-Base interactions energy: -661.259 where: short stacking energy: -272.390 Base-Backbone interact. energy: 2.151 local terms energy: -323.869884 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: -133.200 (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: 486 Temperature: 1.200000 Total energy: -1008.699192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.699192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.299192 (E_RNA) where: Base-Base interactions energy: -575.619 where: short stacking energy: -264.693 Base-Backbone interact. energy: -1.298 local terms energy: -300.381726 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -892.065670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.065670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.065670 (E_RNA) where: Base-Base interactions energy: -481.940 where: short stacking energy: -223.559 Base-Backbone interact. energy: -1.444 local terms energy: -273.681948 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -893.253315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.253315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.253315 (E_RNA) where: Base-Base interactions energy: -507.275 where: short stacking energy: -223.593 Base-Backbone interact. energy: 1.572 local terms energy: -252.550648 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -827.947950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.947950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.547950 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -203.725 Base-Backbone interact. energy: -1.159 local terms energy: -251.839489 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1428.362061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.362061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.562061 (E_RNA) where: Base-Base interactions energy: -889.601 where: short stacking energy: -366.479 Base-Backbone interact. energy: -0.147 local terms energy: -401.813622 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -82.126 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -108.317 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1396.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.446526 (E_RNA) where: Base-Base interactions energy: -867.854 where: short stacking energy: -398.296 Base-Backbone interact. energy: -0.742 local terms energy: -392.850274 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -117.400 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1343.303994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.303994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.303994 (E_RNA) where: Base-Base interactions energy: -843.564 where: short stacking energy: -360.614 Base-Backbone interact. energy: -2.970 local terms energy: -361.770217 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -108.653 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1273.299248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.099248 (E_RNA) where: Base-Base interactions energy: -771.947 where: short stacking energy: -338.078 Base-Backbone interact. energy: 0.092 local terms energy: -368.243610 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -65.844 flat angles C4'-P-C4' energy: -81.310 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -98.784 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1250.298026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.298026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.498026 (E_RNA) where: Base-Base interactions energy: -747.300 where: short stacking energy: -326.795 Base-Backbone interact. energy: -1.575 local terms energy: -364.623275 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1098.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.410042 (E_RNA) where: Base-Base interactions energy: -672.611 where: short stacking energy: -289.772 Base-Backbone interact. energy: -1.324 local terms energy: -289.475733 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1011.825140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.825140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.425140 (E_RNA) where: Base-Base interactions energy: -570.267 where: short stacking energy: -247.116 Base-Backbone interact. energy: 0.506 local terms energy: -310.664162 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -906.038321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.038321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.038321 (E_RNA) where: Base-Base interactions energy: -501.843 where: short stacking energy: -232.108 Base-Backbone interact. energy: -0.256 local terms energy: -268.939889 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -860.010156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.010156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.010156 (E_RNA) where: Base-Base interactions energy: -474.189 where: short stacking energy: -190.001 Base-Backbone interact. energy: -1.513 local terms energy: -249.307967 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -843.829078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.829078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.229078 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -194.830 Base-Backbone interact. energy: 0.666 local terms energy: -271.064640 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -64.013 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1433.311550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.311550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.511550 (E_RNA) where: Base-Base interactions energy: -895.417 where: short stacking energy: -401.734 Base-Backbone interact. energy: -1.319 local terms energy: -399.776109 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -119.961 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1365.404566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.404566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.204566 (E_RNA) where: Base-Base interactions energy: -844.750 where: short stacking energy: -350.288 Base-Backbone interact. energy: -1.303 local terms energy: -386.151585 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -81.972 flat angles C4'-P-C4' energy: -85.625 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -103.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1321.073157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.073157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.273157 (E_RNA) where: Base-Base interactions energy: -824.484 where: short stacking energy: -341.850 Base-Backbone interact. energy: -2.029 local terms energy: -357.760060 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1260.274206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.274206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.274206 (E_RNA) where: Base-Base interactions energy: -761.611 where: short stacking energy: -315.691 Base-Backbone interact. energy: -0.256 local terms energy: -363.406502 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -80.802 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -92.697 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1173.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.365554 (E_RNA) where: Base-Base interactions energy: -715.648 where: short stacking energy: -284.964 Base-Backbone interact. energy: -0.111 local terms energy: -329.606780 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1065.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.641201 (E_RNA) where: Base-Base interactions energy: -658.561 where: short stacking energy: -265.508 Base-Backbone interact. energy: -3.018 local terms energy: -271.062203 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: -133.200 (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: 488 Temperature: 1.200000 Total energy: -942.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.608693 (E_RNA) where: Base-Base interactions energy: -519.200 where: short stacking energy: -224.478 Base-Backbone interact. energy: -1.466 local terms energy: -284.942167 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -895.277679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.277679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.077679 (E_RNA) where: Base-Base interactions energy: -513.147 where: short stacking energy: -251.035 Base-Backbone interact. energy: -0.999 local terms energy: -247.931692 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -826.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.805298 (E_RNA) where: Base-Base interactions energy: -463.782 where: short stacking energy: -218.223 Base-Backbone interact. energy: -1.140 local terms energy: -242.882625 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -847.164345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.164345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.164345 (E_RNA) where: Base-Base interactions energy: -468.648 where: short stacking energy: -190.114 Base-Backbone interact. energy: 0.078 local terms energy: -243.594306 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1419.392226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.392226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.392226 (E_RNA) where: Base-Base interactions energy: -871.757 where: short stacking energy: -386.739 Base-Backbone interact. energy: -1.512 local terms energy: -411.123162 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -85.350 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -114.404 Dist. restrs. and SS energy: -135.000 (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: 489 Temperature: 0.950000 Total energy: -1332.924347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.924347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.124347 (E_RNA) where: Base-Base interactions energy: -832.589 where: short stacking energy: -385.246 Base-Backbone interact. energy: -0.411 local terms energy: -363.125192 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -109.104 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1331.143720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.143720 (E_RNA) where: Base-Base interactions energy: -831.385 where: short stacking energy: -351.450 Base-Backbone interact. energy: -0.136 local terms energy: -364.622263 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -93.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1239.522871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.722871 (E_RNA) where: Base-Base interactions energy: -783.265 where: short stacking energy: -344.710 Base-Backbone interact. energy: -0.060 local terms energy: -319.397952 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -90.959 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1176.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.402074 (E_RNA) where: Base-Base interactions energy: -742.337 where: short stacking energy: -315.078 Base-Backbone interact. energy: -0.180 local terms energy: -296.884897 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -79.871 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1068.228113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.228113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.028113 (E_RNA) where: Base-Base interactions energy: -632.098 where: short stacking energy: -275.077 Base-Backbone interact. energy: 0.180 local terms energy: -303.109718 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -133.200 (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: 489 Temperature: 1.200000 Total energy: -906.701930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.701930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.701930 (E_RNA) where: Base-Base interactions energy: -505.495 where: short stacking energy: -244.400 Base-Backbone interact. energy: -0.589 local terms energy: -265.617857 where: bonds (distance) C4'-P energy: -61.606 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -897.551147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.551147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.351147 (E_RNA) where: Base-Base interactions energy: -475.680 where: short stacking energy: -217.117 Base-Backbone interact. energy: -1.962 local terms energy: -286.708991 where: bonds (distance) C4'-P energy: -62.401 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -74.417 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -842.555279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.555279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.955279 (E_RNA) where: Base-Base interactions energy: -452.505 where: short stacking energy: -203.958 Base-Backbone interact. energy: 0.157 local terms energy: -260.608059 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -843.776884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.776884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.376884 (E_RNA) where: Base-Base interactions energy: -461.685 where: short stacking energy: -195.300 Base-Backbone interact. energy: -0.695 local terms energy: -249.996985 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1420.586944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.586944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.786944 (E_RNA) where: Base-Base interactions energy: -877.090 where: short stacking energy: -396.034 Base-Backbone interact. energy: -0.682 local terms energy: -406.015474 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -86.106 flat angles P-C4'-P energy: -60.229 tors. eta vs tors. theta energy: -114.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1324.152378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.152378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.352378 (E_RNA) where: Base-Base interactions energy: -798.322 where: short stacking energy: -341.962 Base-Backbone interact. energy: -2.365 local terms energy: -386.665108 where: bonds (distance) C4'-P energy: -74.409 bonds (distance) P-C4' energy: -75.201 flat angles C4'-P-C4' energy: -77.892 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -106.375 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1327.516440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.516440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.516440 (E_RNA) where: Base-Base interactions energy: -824.190 where: short stacking energy: -348.435 Base-Backbone interact. energy: -3.001 local terms energy: -365.326058 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -84.008 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -99.988 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1240.588732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.588732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.588732 (E_RNA) where: Base-Base interactions energy: -743.835 where: short stacking energy: -314.872 Base-Backbone interact. energy: 0.497 local terms energy: -362.249940 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1187.696777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.696777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.696777 (E_RNA) where: Base-Base interactions energy: -715.096 where: short stacking energy: -296.076 Base-Backbone interact. energy: -1.414 local terms energy: -336.186456 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -74.137 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -90.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1077.441010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.441010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.241010 (E_RNA) where: Base-Base interactions energy: -628.036 where: short stacking energy: -271.675 Base-Backbone interact. energy: -0.661 local terms energy: -315.543580 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -921.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.766650 (E_RNA) where: Base-Base interactions energy: -502.831 where: short stacking energy: -234.870 Base-Backbone interact. energy: -0.556 local terms energy: -283.379350 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -921.713316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.713316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.513316 (E_RNA) where: Base-Base interactions energy: -509.748 where: short stacking energy: -225.221 Base-Backbone interact. energy: -2.010 local terms energy: -276.755753 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -75.405 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -52.161 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -853.956734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.956734 (E_RNA) where: Base-Base interactions energy: -473.190 where: short stacking energy: -218.475 Base-Backbone interact. energy: 0.446 local terms energy: -255.212198 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: -126.000 (S_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: 490 Temperature: 1.350000 Total energy: -849.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.178870 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -203.797 Base-Backbone interact. energy: -1.710 local terms energy: -249.792873 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -62.368 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1418.657760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.657760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.857760 (E_RNA) where: Base-Base interactions energy: -878.633 where: short stacking energy: -388.356 Base-Backbone interact. energy: -1.447 local terms energy: -401.777377 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -76.430 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -118.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1331.640175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.640175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.640175 (E_RNA) where: Base-Base interactions energy: -809.823 where: short stacking energy: -363.808 Base-Backbone interact. energy: -2.458 local terms energy: -384.359184 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -87.074 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -100.175 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1332.509913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.509913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.709913 (E_RNA) where: Base-Base interactions energy: -831.943 where: short stacking energy: -357.652 Base-Backbone interact. energy: 2.504 local terms energy: -366.270846 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -82.380 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -97.472 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1272.711565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.711565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.911565 (E_RNA) where: Base-Base interactions energy: -772.615 where: short stacking energy: -336.204 Base-Backbone interact. energy: -1.150 local terms energy: -362.146308 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -73.268 flat angles C4'-P-C4' energy: -78.120 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -103.731 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1191.808295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.808295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.008295 (E_RNA) where: Base-Base interactions energy: -735.658 where: short stacking energy: -316.563 Base-Backbone interact. energy: -2.597 local terms energy: -316.753300 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -71.523 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1056.777837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.777837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.777837 (E_RNA) where: Base-Base interactions energy: -594.815 where: short stacking energy: -275.721 Base-Backbone interact. energy: 0.221 local terms energy: -327.184523 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -903.735197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.735197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.535197 (E_RNA) where: Base-Base interactions energy: -517.923 where: short stacking energy: -234.530 Base-Backbone interact. energy: -0.999 local terms energy: -251.613680 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -74.240 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -878.830405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.830405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.430405 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -219.465 Base-Backbone interact. energy: -0.568 local terms energy: -270.238059 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -902.634560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.634560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.234560 (E_RNA) where: Base-Base interactions energy: -481.189 where: short stacking energy: -237.968 Base-Backbone interact. energy: 0.230 local terms energy: -290.275341 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -865.541735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.541735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.341735 (E_RNA) where: Base-Base interactions energy: -493.682 where: short stacking energy: -221.732 Base-Backbone interact. energy: -1.979 local terms energy: -236.680855 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1434.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.792399 (E_RNA) where: Base-Base interactions energy: -879.697 where: short stacking energy: -387.388 Base-Backbone interact. energy: -2.406 local terms energy: -415.689568 where: bonds (distance) C4'-P energy: -79.422 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -88.244 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -114.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1328.050051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.050051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.050051 (E_RNA) where: Base-Base interactions energy: -823.415 where: short stacking energy: -373.328 Base-Backbone interact. energy: -0.355 local terms energy: -369.279844 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -74.656 flat angles C4'-P-C4' energy: -78.254 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -106.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1339.344440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.344440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.344440 (E_RNA) where: Base-Base interactions energy: -845.170 where: short stacking energy: -363.702 Base-Backbone interact. energy: -0.821 local terms energy: -358.353971 where: bonds (distance) C4'-P energy: -64.356 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -101.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1277.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.574808 (E_RNA) where: Base-Base interactions energy: -785.988 where: short stacking energy: -323.040 Base-Backbone interact. energy: -1.943 local terms energy: -352.643586 where: bonds (distance) C4'-P energy: -65.917 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -90.859 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1194.704026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.704026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.704026 (E_RNA) where: Base-Base interactions energy: -734.545 where: short stacking energy: -317.309 Base-Backbone interact. energy: -0.803 local terms energy: -324.355668 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1057.304174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.304174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.304174 (E_RNA) where: Base-Base interactions energy: -618.519 where: short stacking energy: -264.258 Base-Backbone interact. energy: 0.161 local terms energy: -303.946359 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: -135.000 (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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -924.441099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.441099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.641099 (E_RNA) where: Base-Base interactions energy: -501.339 where: short stacking energy: -230.809 Base-Backbone interact. energy: -0.862 local terms energy: -294.440768 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -73.862 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -868.959956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.959956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.759956 (E_RNA) where: Base-Base interactions energy: -456.463 where: short stacking energy: -211.320 Base-Backbone interact. energy: 0.459 local terms energy: -279.755830 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -874.371201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.371201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.171201 (E_RNA) where: Base-Base interactions energy: -499.058 where: short stacking energy: -208.721 Base-Backbone interact. energy: 2.053 local terms energy: -244.166024 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -859.703602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.903602 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.467 local terms energy: -277.166866 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1403.579205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.579205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.379205 (E_RNA) where: Base-Base interactions energy: -875.760 where: short stacking energy: -382.890 Base-Backbone interact. energy: -0.790 local terms energy: -393.829536 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -79.531 flat angles P-C4'-P energy: -60.283 tors. eta vs tors. theta energy: -110.269 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1389.776995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.776995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.576995 (E_RNA) where: Base-Base interactions energy: -872.221 where: short stacking energy: -361.946 Base-Backbone interact. energy: -1.560 local terms energy: -382.796147 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -106.759 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1350.060821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.060821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.260821 (E_RNA) where: Base-Base interactions energy: -824.944 where: short stacking energy: -379.967 Base-Backbone interact. energy: -2.783 local terms energy: -385.534645 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -78.821 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -108.564 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1193.518460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.518460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.518460 (E_RNA) where: Base-Base interactions energy: -708.447 where: short stacking energy: -325.854 Base-Backbone interact. energy: -0.336 local terms energy: -349.734816 where: bonds (distance) C4'-P energy: -67.805 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1196.533350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.533350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.733350 (E_RNA) where: Base-Base interactions energy: -717.007 where: short stacking energy: -313.666 Base-Backbone interact. energy: -0.325 local terms energy: -342.401247 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -81.494 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -985.393594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.393594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.393594 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -250.562 Base-Backbone interact. energy: -2.014 local terms energy: -292.877983 where: bonds (distance) C4'-P energy: -63.372 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1064.361391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.361391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.161391 (E_RNA) where: Base-Base interactions energy: -625.131 where: short stacking energy: -264.554 Base-Backbone interact. energy: 0.613 local terms energy: -306.643166 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -72.922 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -914.485162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.485162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.885162 (E_RNA) where: Base-Base interactions energy: -519.106 where: short stacking energy: -254.801 Base-Backbone interact. energy: 0.129 local terms energy: -265.908643 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: -129.600 (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: 493 Temperature: 1.300000 Total energy: -876.899558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.899558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.499558 (E_RNA) where: Base-Base interactions energy: -482.296 where: short stacking energy: -230.675 Base-Backbone interact. energy: -0.233 local terms energy: -262.970662 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -865.785236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.785236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.385236 (E_RNA) where: Base-Base interactions energy: -476.115 where: short stacking energy: -206.227 Base-Backbone interact. energy: -2.057 local terms energy: -256.213540 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1408.931333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.931333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.131333 (E_RNA) where: Base-Base interactions energy: -861.075 where: short stacking energy: -359.706 Base-Backbone interact. energy: -0.252 local terms energy: -410.804962 where: bonds (distance) C4'-P energy: -75.480 bonds (distance) P-C4' energy: -85.431 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -61.887 tors. eta vs tors. theta energy: -107.278 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1376.015611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.015611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.815611 (E_RNA) where: Base-Base interactions energy: -861.803 where: short stacking energy: -386.868 Base-Backbone interact. energy: -0.511 local terms energy: -380.501915 where: bonds (distance) C4'-P energy: -72.618 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -111.407 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1332.458128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.458128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.458128 (E_RNA) where: Base-Base interactions energy: -819.725 where: short stacking energy: -350.129 Base-Backbone interact. energy: -2.804 local terms energy: -374.929347 where: bonds (distance) C4'-P energy: -79.006 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -82.812 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -98.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1169.843476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.843476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.043476 (E_RNA) where: Base-Base interactions energy: -703.088 where: short stacking energy: -295.834 Base-Backbone interact. energy: -0.214 local terms energy: -329.741602 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1239.293163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.293163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.493163 (E_RNA) where: Base-Base interactions energy: -747.887 where: short stacking energy: -327.748 Base-Backbone interact. energy: 1.030 local terms energy: -355.636569 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -928.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.301231 (E_RNA) where: Base-Base interactions energy: -504.872 where: short stacking energy: -237.611 Base-Backbone interact. energy: 1.158 local terms energy: -287.586931 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -75.907 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -136.800 (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: 494 Temperature: 1.200000 Total energy: -1038.185385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.185385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.985385 (E_RNA) where: Base-Base interactions energy: -598.342 where: short stacking energy: -261.064 Base-Backbone interact. energy: -1.431 local terms energy: -305.212633 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -885.035403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.035403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.035403 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -222.368 Base-Backbone interact. energy: -1.149 local terms energy: -260.827623 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: -135.000 (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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -918.418789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.418789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.018789 (E_RNA) where: Base-Base interactions energy: -522.542 where: short stacking energy: -220.138 Base-Backbone interact. energy: -0.601 local terms energy: -263.875737 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -833.925530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.925530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.925530 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -199.247 Base-Backbone interact. energy: -1.735 local terms energy: -251.318574 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1392.898878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.898878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.898878 (E_RNA) where: Base-Base interactions energy: -870.702 where: short stacking energy: -361.360 Base-Backbone interact. energy: 1.327 local terms energy: -388.524606 where: bonds (distance) C4'-P energy: -65.568 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -107.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1387.213341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.213341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.413341 (E_RNA) where: Base-Base interactions energy: -866.108 where: short stacking energy: -365.627 Base-Backbone interact. energy: -0.396 local terms energy: -383.909631 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -79.124 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -109.783 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1315.113995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.113995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.113995 (E_RNA) where: Base-Base interactions energy: -821.035 where: short stacking energy: -360.235 Base-Backbone interact. energy: -2.203 local terms energy: -356.875983 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1234.848978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.848978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.048978 (E_RNA) where: Base-Base interactions energy: -747.733 where: short stacking energy: -318.947 Base-Backbone interact. energy: -1.056 local terms energy: -349.260177 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -80.237 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1211.334062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.334062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.334062 (E_RNA) where: Base-Base interactions energy: -716.153 where: short stacking energy: -296.588 Base-Backbone interact. energy: 1.158 local terms energy: -361.338677 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -60.437 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1062.811135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.811135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.611135 (E_RNA) where: Base-Base interactions energy: -625.899 where: short stacking energy: -257.103 Base-Backbone interact. energy: 1.080 local terms energy: -304.792224 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -75.635 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -936.781355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.781355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.181355 (E_RNA) where: Base-Base interactions energy: -503.337 where: short stacking energy: -234.999 Base-Backbone interact. energy: -0.024 local terms energy: -303.819982 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -947.992931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.992931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.792931 (E_RNA) where: Base-Base interactions energy: -550.599 where: short stacking energy: -249.705 Base-Backbone interact. energy: 1.448 local terms energy: -265.641554 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -889.226467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.226467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.426467 (E_RNA) where: Base-Base interactions energy: -478.192 where: short stacking energy: -223.247 Base-Backbone interact. energy: -1.860 local terms energy: -272.375028 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -857.408032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.408032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.608032 (E_RNA) where: Base-Base interactions energy: -454.492 where: short stacking energy: -197.380 Base-Backbone interact. energy: 1.947 local terms energy: -268.063692 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1438.232665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.232665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.232665 (E_RNA) where: Base-Base interactions energy: -897.230 where: short stacking energy: -376.798 Base-Backbone interact. energy: 0.752 local terms energy: -406.754651 where: bonds (distance) C4'-P energy: -73.714 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -81.971 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -112.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1388.235224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.235224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.435224 (E_RNA) where: Base-Base interactions energy: -872.964 where: short stacking energy: -372.785 Base-Backbone interact. energy: -1.552 local terms energy: -376.919142 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -83.668 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -110.284 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1331.065443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.065443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.265443 (E_RNA) where: Base-Base interactions energy: -820.973 where: short stacking energy: -362.825 Base-Backbone interact. energy: -2.239 local terms energy: -371.053311 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -60.343 tors. eta vs tors. theta energy: -110.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1214.824777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.824777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.024777 (E_RNA) where: Base-Base interactions energy: -722.251 where: short stacking energy: -304.972 Base-Backbone interact. energy: -1.008 local terms energy: -354.765095 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -84.139 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1220.946275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.946275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.946275 (E_RNA) where: Base-Base interactions energy: -740.195 where: short stacking energy: -312.929 Base-Backbone interact. energy: -3.022 local terms energy: -342.730103 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -78.447 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -86.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1088.741146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.941146 (E_RNA) where: Base-Base interactions energy: -617.526 where: short stacking energy: -282.224 Base-Backbone interact. energy: 0.765 local terms energy: -335.180140 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -76.136 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -81.979 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -970.104183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.104183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.304183 (E_RNA) where: Base-Base interactions energy: -554.948 where: short stacking energy: -250.504 Base-Backbone interact. energy: 1.654 local terms energy: -280.010161 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -905.426541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.426541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.026541 (E_RNA) where: Base-Base interactions energy: -490.843 where: short stacking energy: -224.785 Base-Backbone interact. energy: -1.206 local terms energy: -281.977813 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: -131.400 (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: 496 Temperature: 1.300000 Total energy: -864.624460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.624460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.424460 (E_RNA) where: Base-Base interactions energy: -458.684 where: short stacking energy: -211.577 Base-Backbone interact. energy: -0.913 local terms energy: -271.827216 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -838.194344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.194344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.994344 (E_RNA) where: Base-Base interactions energy: -449.077 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.483 local terms energy: -255.434124 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1427.534265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.534265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.734265 (E_RNA) where: Base-Base interactions energy: -896.097 where: short stacking energy: -383.922 Base-Backbone interact. energy: -1.465 local terms energy: -393.171957 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -86.782 flat angles P-C4'-P energy: -60.020 tors. eta vs tors. theta energy: -117.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1388.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.329347 (E_RNA) where: Base-Base interactions energy: -860.264 where: short stacking energy: -368.031 Base-Backbone interact. energy: -2.589 local terms energy: -390.476753 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -78.776 flat angles C4'-P-C4' energy: -83.639 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -103.481 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1322.504729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.504729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.504729 (E_RNA) where: Base-Base interactions energy: -829.120 where: short stacking energy: -351.748 Base-Backbone interact. energy: 0.090 local terms energy: -358.474772 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -104.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1282.629495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.629495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.429495 (E_RNA) where: Base-Base interactions energy: -782.804 where: short stacking energy: -347.307 Base-Backbone interact. energy: -1.657 local terms energy: -364.967722 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -68.751 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -60.667 tors. eta vs tors. theta energy: -100.924 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1187.684713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.684713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.684713 (E_RNA) where: Base-Base interactions energy: -688.684 where: short stacking energy: -290.359 Base-Backbone interact. energy: -0.621 local terms energy: -363.379647 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -96.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1072.977835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.977835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.177835 (E_RNA) where: Base-Base interactions energy: -625.527 where: short stacking energy: -266.673 Base-Backbone interact. energy: -1.334 local terms energy: -309.317282 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -957.365771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.365771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.165771 (E_RNA) where: Base-Base interactions energy: -541.588 where: short stacking energy: -236.222 Base-Backbone interact. energy: -1.099 local terms energy: -281.478165 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -73.442 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -896.160859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.760859 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -222.302 Base-Backbone interact. energy: -0.339 local terms energy: -258.509611 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -131.400 (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: 497 Temperature: 1.300000 Total energy: -879.333091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.333091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.533091 (E_RNA) where: Base-Base interactions energy: -484.249 where: short stacking energy: -212.206 Base-Backbone interact. energy: -1.155 local terms energy: -257.129094 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -835.950871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.950871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.550871 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -195.541 Base-Backbone interact. energy: -1.327 local terms energy: -257.706464 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1422.927566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.927566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.127566 (E_RNA) where: Base-Base interactions energy: -891.556 where: short stacking energy: -386.869 Base-Backbone interact. energy: -3.217 local terms energy: -391.354659 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -80.751 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -60.456 tors. eta vs tors. theta energy: -108.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1399.060838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.060838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.260838 (E_RNA) where: Base-Base interactions energy: -863.822 where: short stacking energy: -380.518 Base-Backbone interact. energy: -0.197 local terms energy: -398.241801 where: bonds (distance) C4'-P energy: -72.425 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -111.647 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1319.076050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.076050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.876050 (E_RNA) where: Base-Base interactions energy: -810.450 where: short stacking energy: -355.402 Base-Backbone interact. energy: -0.324 local terms energy: -375.102143 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -61.577 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -100.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1277.319685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.319685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.519685 (E_RNA) where: Base-Base interactions energy: -802.197 where: short stacking energy: -323.236 Base-Backbone interact. energy: -1.579 local terms energy: -336.743632 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -89.317 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1172.697166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.697166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.897166 (E_RNA) where: Base-Base interactions energy: -695.800 where: short stacking energy: -298.756 Base-Backbone interact. energy: -1.515 local terms energy: -338.582024 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -85.987 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1093.540934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.540934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.340934 (E_RNA) where: Base-Base interactions energy: -650.387 where: short stacking energy: -269.713 Base-Backbone interact. energy: -1.325 local terms energy: -308.629114 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: -133.200 (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: 498 Temperature: 1.200000 Total energy: -965.473726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.473726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.073726 (E_RNA) where: Base-Base interactions energy: -550.402 where: short stacking energy: -224.198 Base-Backbone interact. energy: -2.057 local terms energy: -281.613865 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -877.399540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.399540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.999540 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -205.852 Base-Backbone interact. energy: 0.402 local terms energy: -266.100644 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: -131.400 (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: 498 Temperature: 1.300000 Total energy: -888.128805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.128805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.328805 (E_RNA) where: Base-Base interactions energy: -486.643 where: short stacking energy: -224.915 Base-Backbone interact. energy: -2.684 local terms energy: -262.001885 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -69.786 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -827.790293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.790293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.590293 (E_RNA) where: Base-Base interactions energy: -456.152 where: short stacking energy: -207.363 Base-Backbone interact. energy: -0.934 local terms energy: -237.504411 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1404.487213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.487213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.687213 (E_RNA) where: Base-Base interactions energy: -876.566 where: short stacking energy: -366.100 Base-Backbone interact. energy: 4.694 local terms energy: -395.815697 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -85.777 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -102.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1403.757446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.757446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.957446 (E_RNA) where: Base-Base interactions energy: -869.524 where: short stacking energy: -372.584 Base-Backbone interact. energy: -1.140 local terms energy: -396.293230 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -76.683 flat angles C4'-P-C4' energy: -83.845 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -110.551 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1317.669232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.669232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.869232 (E_RNA) where: Base-Base interactions energy: -806.241 where: short stacking energy: -346.165 Base-Backbone interact. energy: -2.541 local terms energy: -372.086953 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -78.889 flat angles C4'-P-C4' energy: -79.659 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -99.711 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1275.066129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.066129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.066129 (E_RNA) where: Base-Base interactions energy: -783.032 where: short stacking energy: -318.001 Base-Backbone interact. energy: -1.808 local terms energy: -355.226218 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -98.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1134.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.115141 (E_RNA) where: Base-Base interactions energy: -693.745 where: short stacking energy: -283.840 Base-Backbone interact. energy: -0.998 local terms energy: -308.372188 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1073.062431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.862431 (E_RNA) where: Base-Base interactions energy: -637.484 where: short stacking energy: -276.204 Base-Backbone interact. energy: 2.819 local terms energy: -305.197187 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: -133.200 (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: 499 Temperature: 1.200000 Total energy: -1008.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.306104 (E_RNA) where: Base-Base interactions energy: -605.352 where: short stacking energy: -255.385 Base-Backbone interact. energy: -0.145 local terms energy: -267.809063 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -872.866184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.866184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.666184 (E_RNA) where: Base-Base interactions energy: -472.195 where: short stacking energy: -208.508 Base-Backbone interact. energy: -1.191 local terms energy: -266.280425 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -73.097 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -880.390411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.390411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.990411 (E_RNA) where: Base-Base interactions energy: -471.101 where: short stacking energy: -208.376 Base-Backbone interact. energy: -2.163 local terms energy: -275.725624 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -830.479057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.479057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.879057 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -199.005 Base-Backbone interact. energy: 0.911 local terms energy: -258.275299 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1408.411701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.411701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.411701 (E_RNA) where: Base-Base interactions energy: -882.958 where: short stacking energy: -361.182 Base-Backbone interact. energy: -1.573 local terms energy: -388.880615 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -61.428 tors. eta vs tors. theta energy: -102.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1394.848955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.848955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.648955 (E_RNA) where: Base-Base interactions energy: -862.915 where: short stacking energy: -362.290 Base-Backbone interact. energy: 1.287 local terms energy: -400.020409 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -86.061 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -109.001 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1290.489556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.489556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.689556 (E_RNA) where: Base-Base interactions energy: -799.875 where: short stacking energy: -336.868 Base-Backbone interact. energy: -0.515 local terms energy: -353.298799 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1272.692414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.692414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.692414 (E_RNA) where: Base-Base interactions energy: -792.506 where: short stacking energy: -334.265 Base-Backbone interact. energy: -0.689 local terms energy: -344.497833 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -103.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1161.131144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.131144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.131144 (E_RNA) where: Base-Base interactions energy: -701.402 where: short stacking energy: -285.447 Base-Backbone interact. energy: -0.840 local terms energy: -323.888649 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -79.089 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1063.878147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.878147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.078147 (E_RNA) where: Base-Base interactions energy: -635.202 where: short stacking energy: -261.749 Base-Backbone interact. energy: 0.053 local terms energy: -291.928682 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1038.216471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.216471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.416471 (E_RNA) where: Base-Base interactions energy: -598.501 where: short stacking energy: -261.268 Base-Backbone interact. energy: -0.020 local terms energy: -302.895817 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -74.896 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -874.778715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.778715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.378715 (E_RNA) where: Base-Base interactions energy: -479.814 where: short stacking energy: -220.921 Base-Backbone interact. energy: -1.000 local terms energy: -262.564927 where: bonds (distance) C4'-P energy: -62.059 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -870.329395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.329395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.529395 (E_RNA) where: Base-Base interactions energy: -480.001 where: short stacking energy: -204.147 Base-Backbone interact. energy: -0.604 local terms energy: -261.924949 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -813.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.661358 (E_RNA) where: Base-Base interactions energy: -451.812 where: short stacking energy: -191.078 Base-Backbone interact. energy: -1.789 local terms energy: -225.061146 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1400.297580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.297580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.497580 (E_RNA) where: Base-Base interactions energy: -878.551 where: short stacking energy: -373.471 Base-Backbone interact. energy: -1.256 local terms energy: -383.689997 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -85.709 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -104.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1376.464277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.464277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.464277 (E_RNA) where: Base-Base interactions energy: -851.194 where: short stacking energy: -384.626 Base-Backbone interact. energy: -0.995 local terms energy: -389.275791 where: bonds (distance) C4'-P energy: -72.435 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -84.465 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -111.098 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1298.607193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.607193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.007193 (E_RNA) where: Base-Base interactions energy: -812.805 where: short stacking energy: -361.424 Base-Backbone interact. energy: 0.617 local terms energy: -356.819364 where: bonds (distance) C4'-P energy: -72.648 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -90.782 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1305.095213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.095213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.895214 (E_RNA) where: Base-Base interactions energy: -808.363 where: short stacking energy: -362.205 Base-Backbone interact. energy: 2.420 local terms energy: -365.951825 where: bonds (distance) C4'-P energy: -70.574 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -100.363 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1171.789688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.789688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.789688 (E_RNA) where: Base-Base interactions energy: -681.082 where: short stacking energy: -304.359 Base-Backbone interact. energy: -1.269 local terms energy: -354.439092 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1091.309842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.309842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.109842 (E_RNA) where: Base-Base interactions energy: -635.409 where: short stacking energy: -254.326 Base-Backbone interact. energy: -4.204 local terms energy: -318.496436 where: bonds (distance) C4'-P energy: -65.066 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -48.966 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: -133.200 (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: 501 Temperature: 1.200000 Total energy: -1022.737244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.737244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.937244 (E_RNA) where: Base-Base interactions energy: -592.178 where: short stacking energy: -252.691 Base-Backbone interact. energy: 0.149 local terms energy: -293.908491 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -890.227446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.227446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.227446 (E_RNA) where: Base-Base interactions energy: -477.980 where: short stacking energy: -215.347 Base-Backbone interact. energy: 3.073 local terms energy: -280.319489 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: -135.000 (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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -869.366644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.366644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.366644 (E_RNA) where: Base-Base interactions energy: -470.073 where: short stacking energy: -221.479 Base-Backbone interact. energy: -1.616 local terms energy: -262.678444 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: -135.000 (S_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: 501 Temperature: 1.350000 Total energy: -835.635153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.635153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.635153 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -189.136 Base-Backbone interact. energy: -0.312 local terms energy: -254.645254 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 55431538 moves confirmed later: 60391360 all moves confirmed: 115822898 percent of confirmed moves: 14.477862 current total energy: -1338.014825 recalc. total energy: -1338.014825 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 81508962 moves confirmed later: 94706563 all moves confirmed: 176215525 percent of confirmed moves: 22.026941 current total energy: -1294.472845 recalc. total energy: -1294.472845 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 81117997 moves confirmed later: 94111681 all moves confirmed: 175229678 percent of confirmed moves: 21.903710 current total energy: -1230.345192 recalc. total energy: -1230.345192 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 65436871 moves confirmed later: 73389100 all moves confirmed: 138825971 percent of confirmed moves: 17.353246 current total energy: -1199.425490 recalc. total energy: -1199.425490 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 75159274 moves confirmed later: 86264894 all moves confirmed: 161424168 percent of confirmed moves: 20.178021 current total energy: -1076.460829 recalc. total energy: -1076.460829 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 68140953 moves confirmed later: 76809334 all moves confirmed: 144950287 percent of confirmed moves: 18.118786 current total energy: -1032.768653 recalc. total energy: -1032.768653 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 66138382 moves confirmed later: 74378294 all moves confirmed: 140516676 percent of confirmed moves: 17.564584 current total energy: -908.343134 recalc. total energy: -908.343134 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 91711936 moves confirmed later: 108323035 all moves confirmed: 200034971 percent of confirmed moves: 25.004371 current total energy: -821.251879 recalc. total energy: -821.251879 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 74260187 moves confirmed later: 85091607 all moves confirmed: 159351794 percent of confirmed moves: 19.918974 current total energy: -798.489877 recalc. total energy: -798.489877 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 98674927 moves confirmed later: 117598302 all moves confirmed: 216273229 percent of confirmed moves: 27.034154 current total energy: -676.101990 recalc. total energy: -676.101990 out arg RESULTS//1/HCV115-c1682742_01 Time of doing 8000000 iterations: 23640.251 seconds