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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/NP2-2-5500a2c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NP2-2-5500a2c3/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAGUUCAACUUUUAGAACACGUUCCUUCCCGGAACGAGGUAGAGGUGCAAAUCCUAUCUUCCGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).((((((.....))))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 31, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 637.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 637.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398853 (E_RNA) where: Base-Base interactions energy: -9.203 where: short stacking energy: -9.203 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 939.214 (S_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: -628.439982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.439982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.183284 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -187.940 Base-Backbone interact. energy: -1.774 local terms energy: -226.070340 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -530.379709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098898 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -143.295 Base-Backbone interact. energy: 1.210 local terms energy: -189.727780 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -557.817001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749091 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.304 local terms energy: -185.088584 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 7.932 (S_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: -596.535852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591804 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.455 local terms energy: -211.199193 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 13.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -546.367430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.223855 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -148.673 Base-Backbone interact. energy: 0.207 local terms energy: -196.958507 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. 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: -487.022159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.410749 (E_RNA) where: Base-Base interactions energy: -332.530 where: short stacking energy: -154.981 Base-Backbone interact. energy: 1.427 local terms energy: -188.306974 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 32.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -501.986020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.986020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395646 (E_RNA) where: Base-Base interactions energy: -328.579 where: short stacking energy: -135.363 Base-Backbone interact. energy: -2.786 local terms energy: -189.030885 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 18.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -544.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823237 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -141.677 Base-Backbone interact. energy: -1.830 local terms energy: -175.217612 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -512.790345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995951 (E_RNA) where: Base-Base interactions energy: -331.674 where: short stacking energy: -137.971 Base-Backbone interact. energy: -5.243 local terms energy: -190.078731 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -335.828502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.144384 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.185 local terms energy: -137.330843 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 30.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -645.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.380522 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -174.893 Base-Backbone interact. energy: -1.479 local terms energy: -224.348271 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -613.130308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.347024 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -137.640 Base-Backbone interact. energy: 2.173 local terms energy: -214.454058 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -596.054594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062179 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.977 local terms energy: -195.753332 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -664.341186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.341186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.262228 (E_RNA) where: Base-Base interactions energy: -465.966 where: short stacking energy: -174.238 Base-Backbone interact. energy: -1.401 local terms energy: -206.895272 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -586.094967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192725 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -161.373 Base-Backbone interact. energy: 1.287 local terms energy: -188.154140 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -668.918636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.918636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.492266 (E_RNA) where: Base-Base interactions energy: -448.412 where: short stacking energy: -193.630 Base-Backbone interact. energy: -1.733 local terms energy: -221.347371 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -615.768085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.768085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.727484 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -174.749 Base-Backbone interact. energy: 0.012 local terms energy: -177.822114 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -609.459866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.459866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.254834 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.396 local terms energy: -174.009245 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -547.683451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392606 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -153.902 Base-Backbone interact. energy: 1.007 local terms energy: -179.034572 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -445.628039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.628039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.739976 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.858 local terms energy: -155.289309 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -663.564324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.564324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331918 (E_RNA) where: Base-Base interactions energy: -463.502 where: short stacking energy: -182.102 Base-Backbone interact. energy: -0.362 local terms energy: -208.467855 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 8.768 (S_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: -621.991374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.991374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.006262 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -177.057 Base-Backbone interact. energy: 0.398 local terms energy: -210.991262 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -699.159908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.159908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.662638 (E_RNA) where: Base-Base interactions energy: -479.297 where: short stacking energy: -212.922 Base-Backbone interact. energy: 1.814 local terms energy: -235.179297 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -554.380212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574956 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -139.839 Base-Backbone interact. energy: -1.646 local terms energy: -188.369888 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -687.058505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.058505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.905584 (E_RNA) where: Base-Base interactions energy: -476.926 where: short stacking energy: -176.731 Base-Backbone interact. energy: 1.629 local terms energy: -212.607967 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -582.076298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615321 (E_RNA) where: Base-Base interactions energy: -397.287 where: short stacking energy: -172.880 Base-Backbone interact. energy: -2.695 local terms energy: -191.633492 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. 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: -639.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.462453 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -171.860 Base-Backbone interact. energy: 0.639 local terms energy: -197.536492 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -627.408257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.408257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.313092 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -174.686 Base-Backbone interact. energy: 0.155 local terms energy: -191.577179 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -542.900071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.900071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.909379 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -135.595 Base-Backbone interact. energy: -1.123 local terms energy: -184.478916 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 6.009 (S_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: -497.693481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.693481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458687 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -126.646 Base-Backbone interact. energy: -0.623 local terms energy: -163.409415 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -679.079376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.079376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.611049 (E_RNA) where: Base-Base interactions energy: -478.144 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.795 local terms energy: -205.672041 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -735.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.243151 (E_RNA) where: Base-Base interactions energy: -504.924 where: short stacking energy: -214.678 Base-Backbone interact. energy: -0.305 local terms energy: -243.013583 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: 12.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -612.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867542 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -165.030 Base-Backbone interact. energy: -1.468 local terms energy: -209.357187 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -704.057458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.057458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.235846 (E_RNA) where: Base-Base interactions energy: -480.432 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.470 local terms energy: -225.332925 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -564.254731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192951 (E_RNA) where: Base-Base interactions energy: -382.294 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.914 local terms energy: -190.985124 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -669.398360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.398360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.215098 (E_RNA) where: Base-Base interactions energy: -460.172 where: short stacking energy: -183.947 Base-Backbone interact. energy: 0.443 local terms energy: -214.486375 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -550.110922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.208072 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -162.380 Base-Backbone interact. energy: -2.466 local terms energy: -179.498337 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -671.929477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.929477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.427138 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -189.372 Base-Backbone interact. energy: -0.984 local terms energy: -220.918420 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -605.615484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049511 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.079 local terms energy: -196.579034 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -528.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622527 (E_RNA) where: Base-Base interactions energy: -362.229 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.389 local terms energy: -177.004953 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -741.170035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.170035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.234972 (E_RNA) where: Base-Base interactions energy: -516.383 where: short stacking energy: -213.772 Base-Backbone interact. energy: -2.103 local terms energy: -241.749714 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 19.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -670.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.151503 (E_RNA) where: Base-Base interactions energy: -464.560 where: short stacking energy: -190.743 Base-Backbone interact. energy: -0.346 local terms energy: -212.245363 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -743.837832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.837832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.260952 (E_RNA) where: Base-Base interactions energy: -516.961 where: short stacking energy: -203.454 Base-Backbone interact. energy: 0.733 local terms energy: -229.032891 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -621.859631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.859631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.777237 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -170.106 Base-Backbone interact. energy: 4.733 local terms energy: -196.662374 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -696.567751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.728530 (E_RNA) where: Base-Base interactions energy: -493.166 where: short stacking energy: -194.669 Base-Backbone interact. energy: -1.521 local terms energy: -206.041642 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -601.976591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096295 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -156.684 Base-Backbone interact. energy: -1.290 local terms energy: -183.029731 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 11.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -703.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.162828 (E_RNA) where: Base-Base interactions energy: -483.105 where: short stacking energy: -194.725 Base-Backbone interact. energy: -2.940 local terms energy: -218.117227 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -513.696036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.696036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334430 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -139.059 Base-Backbone interact. energy: -1.662 local terms energy: -181.374208 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -606.018789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501806 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -168.111 Base-Backbone interact. energy: 0.184 local terms energy: -192.965810 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -551.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.624578 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -162.639 Base-Backbone interact. energy: -1.576 local terms energy: -176.923765 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -775.740536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.740536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.533601 (E_RNA) where: Base-Base interactions energy: -544.119 where: short stacking energy: -228.384 Base-Backbone interact. energy: -1.701 local terms energy: -240.713750 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 10.793 (S_DIST_RNA) chem. 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: -770.147868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.147868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.674593 (E_RNA) where: Base-Base interactions energy: -523.804 where: short stacking energy: -209.546 Base-Backbone interact. energy: -1.298 local terms energy: -246.572373 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -701.821845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.821845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.209370 (E_RNA) where: Base-Base interactions energy: -478.791 where: short stacking energy: -188.131 Base-Backbone interact. energy: -1.244 local terms energy: -226.174083 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -726.044162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.044162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.460363 (E_RNA) where: Base-Base interactions energy: -505.853 where: short stacking energy: -200.823 Base-Backbone interact. energy: -1.260 local terms energy: -225.347885 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -556.353653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843504 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -144.209 Base-Backbone interact. energy: -1.302 local terms energy: -181.098800 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -674.782071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.782071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.227386 (E_RNA) where: Base-Base interactions energy: -469.986 where: short stacking energy: -194.538 Base-Backbone interact. energy: -0.711 local terms energy: -211.530732 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -649.689992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.689992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.189203 (E_RNA) where: Base-Base interactions energy: -463.264 where: short stacking energy: -174.983 Base-Backbone interact. energy: -1.545 local terms energy: -194.380906 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -645.353136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.353136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.234052 (E_RNA) where: Base-Base interactions energy: -464.515 where: short stacking energy: -195.305 Base-Backbone interact. energy: -0.150 local terms energy: -181.568991 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -541.902929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776742 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.709 local terms energy: -179.465529 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 9.874 (S_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: -557.885320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068675 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -160.748 Base-Backbone interact. energy: -1.433 local terms energy: -181.925031 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -775.874219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.874219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.147782 (E_RNA) where: Base-Base interactions energy: -529.831 where: short stacking energy: -213.918 Base-Backbone interact. energy: -1.890 local terms energy: -245.426962 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -775.051140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.051140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.176766 (E_RNA) where: Base-Base interactions energy: -544.792 where: short stacking energy: -226.728 Base-Backbone interact. energy: -1.272 local terms energy: -240.112084 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -744.701951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.701951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.231218 (E_RNA) where: Base-Base interactions energy: -504.115 where: short stacking energy: -199.932 Base-Backbone interact. energy: -0.344 local terms energy: -244.772094 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -694.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.857713 (E_RNA) where: Base-Base interactions energy: -494.939 where: short stacking energy: -206.076 Base-Backbone interact. energy: 5.594 local terms energy: -210.513161 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -708.849582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.638640 (E_RNA) where: Base-Base interactions energy: -489.718 where: short stacking energy: -187.561 Base-Backbone interact. energy: -0.681 local terms energy: -219.239315 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -558.465994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792362 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -163.592 Base-Backbone interact. energy: -2.211 local terms energy: -192.377123 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -693.184363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.184363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.124888 (E_RNA) where: Base-Base interactions energy: -463.445 where: short stacking energy: -201.186 Base-Backbone interact. energy: -0.235 local terms energy: -230.445014 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -630.317608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.317608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.151295 (E_RNA) where: Base-Base interactions energy: -457.341 where: short stacking energy: -189.143 Base-Backbone interact. energy: -1.008 local terms energy: -182.803078 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -591.846934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082864 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -159.397 Base-Backbone interact. energy: -1.085 local terms energy: -197.551303 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -489.888850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.888850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396017 (E_RNA) where: Base-Base interactions energy: -314.202 where: short stacking energy: -120.473 Base-Backbone interact. energy: 2.739 local terms energy: -187.932395 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -796.053076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.053076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.332324 (E_RNA) where: Base-Base interactions energy: -554.914 where: short stacking energy: -231.524 Base-Backbone interact. energy: -2.286 local terms energy: -240.131758 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -757.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.956157 (E_RNA) where: Base-Base interactions energy: -529.925 where: short stacking energy: -215.748 Base-Backbone interact. energy: -1.779 local terms energy: -235.251754 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -758.633694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.633694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.247631 (E_RNA) where: Base-Base interactions energy: -528.844 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.520 local terms energy: -233.883943 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 4.614 (S_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: 9 Temperature: 1.050000 Total energy: -722.937212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.937212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.787029 (E_RNA) where: Base-Base interactions energy: -478.789 where: short stacking energy: -204.598 Base-Backbone interact. energy: 0.371 local terms energy: -246.368913 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -672.216916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.216916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.590409 (E_RNA) where: Base-Base interactions energy: -464.941 where: short stacking energy: -199.158 Base-Backbone interact. energy: -2.028 local terms energy: -214.621466 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -733.478881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.478881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.101606 (E_RNA) where: Base-Base interactions energy: -501.088 where: short stacking energy: -201.181 Base-Backbone interact. energy: -0.318 local terms energy: -233.695948 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -603.141973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.141973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.719356 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -184.759 Base-Backbone interact. energy: -0.575 local terms energy: -185.718932 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -646.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.463179 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -186.281 Base-Backbone interact. energy: -1.117 local terms energy: -207.917990 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -626.346362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.346362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.055614 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -181.417 Base-Backbone interact. energy: 2.335 local terms energy: -188.736808 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 10.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -508.479737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.489596 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.063 local terms energy: -163.544912 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -798.624871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.624871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.215424 (E_RNA) where: Base-Base interactions energy: -541.428 where: short stacking energy: -229.284 Base-Backbone interact. energy: -2.214 local terms energy: -255.572965 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -764.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.618479 (E_RNA) where: Base-Base interactions energy: -528.584 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.885 local terms energy: -246.148840 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -763.605502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.605502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.894291 (E_RNA) where: Base-Base interactions energy: -534.401 where: short stacking energy: -218.440 Base-Backbone interact. energy: -2.121 local terms energy: -232.372522 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -753.479775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.479775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.556246 (E_RNA) where: Base-Base interactions energy: -517.516 where: short stacking energy: -222.955 Base-Backbone interact. energy: 3.475 local terms energy: -240.515463 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -771.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.465274 (E_RNA) where: Base-Base interactions energy: -544.713 where: short stacking energy: -215.474 Base-Backbone interact. energy: -1.564 local terms energy: -227.188344 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -678.171935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.171935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.314153 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -191.787 Base-Backbone interact. energy: 3.400 local terms energy: -224.259868 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -677.287165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.292341 (E_RNA) where: Base-Base interactions energy: -459.152 where: short stacking energy: -196.495 Base-Backbone interact. energy: -0.786 local terms energy: -219.353659 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -602.276078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816835 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -157.041 Base-Backbone interact. energy: -1.433 local terms energy: -192.140447 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -568.878458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718793 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -165.929 Base-Backbone interact. energy: 0.534 local terms energy: -167.878255 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -552.231981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.231981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387367 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -155.285 Base-Backbone interact. energy: 0.931 local terms energy: -178.441126 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -813.863190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.863190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.375720 (E_RNA) where: Base-Base interactions energy: -568.649 where: short stacking energy: -241.242 Base-Backbone interact. energy: 0.504 local terms energy: -247.230785 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -804.103869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.103869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.031201 (E_RNA) where: Base-Base interactions energy: -559.199 where: short stacking energy: -226.244 Base-Backbone interact. energy: 0.604 local terms energy: -250.436242 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -714.311549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.311549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.704388 (E_RNA) where: Base-Base interactions energy: -501.907 where: short stacking energy: -205.151 Base-Backbone interact. energy: -1.282 local terms energy: -220.515110 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -780.887076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.887076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.088671 (E_RNA) where: Base-Base interactions energy: -556.047 where: short stacking energy: -217.733 Base-Backbone interact. energy: 1.745 local terms energy: -227.786742 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -62.357 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -743.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.067110 (E_RNA) where: Base-Base interactions energy: -518.272 where: short stacking energy: -217.014 Base-Backbone interact. energy: -0.461 local terms energy: -226.334034 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -681.683829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.683829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.777972 (E_RNA) where: Base-Base interactions energy: -469.584 where: short stacking energy: -200.527 Base-Backbone interact. energy: -1.011 local terms energy: -212.183650 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -687.255110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.255110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.263534 (E_RNA) where: Base-Base interactions energy: -469.540 where: short stacking energy: -194.883 Base-Backbone interact. energy: -1.041 local terms energy: -218.682563 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -624.790394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.790394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.010808 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -172.436 Base-Backbone interact. energy: -1.456 local terms energy: -193.181107 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -615.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.900326 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.788 local terms energy: -178.922986 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -632.026987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.892707 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -176.379 Base-Backbone interact. energy: -1.607 local terms energy: -187.002819 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -815.855001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.855001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.606801 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -229.423 Base-Backbone interact. energy: -0.667 local terms energy: -242.702889 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -790.157319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.157319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.421387 (E_RNA) where: Base-Base interactions energy: -541.117 where: short stacking energy: -222.750 Base-Backbone interact. energy: -1.040 local terms energy: -249.264236 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -778.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.624703 (E_RNA) where: Base-Base interactions energy: -527.858 where: short stacking energy: -227.202 Base-Backbone interact. energy: -1.117 local terms energy: -251.649595 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -750.760310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.760310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.898280 (E_RNA) where: Base-Base interactions energy: -519.018 where: short stacking energy: -215.138 Base-Backbone interact. energy: -1.452 local terms energy: -239.428364 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -64.970 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -757.177569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.177569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.005188 (E_RNA) where: Base-Base interactions energy: -527.839 where: short stacking energy: -207.663 Base-Backbone interact. energy: -0.640 local terms energy: -229.526255 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -714.403723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.403723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.049390 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -196.331 Base-Backbone interact. energy: -2.673 local terms energy: -226.203191 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -679.996580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.996580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.321918 (E_RNA) where: Base-Base interactions energy: -480.032 where: short stacking energy: -197.886 Base-Backbone interact. energy: -1.948 local terms energy: -205.341227 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -624.503515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.503515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.605259 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -173.051 Base-Backbone interact. energy: 0.961 local terms energy: -200.929407 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -632.682905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.682905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.212592 (E_RNA) where: Base-Base interactions energy: -443.132 where: short stacking energy: -164.239 Base-Backbone interact. energy: -2.575 local terms energy: -188.505968 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -636.597401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.597401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.055816 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -165.487 Base-Backbone interact. energy: 2.766 local terms energy: -208.043858 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -829.361743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.361743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.078721 (E_RNA) where: Base-Base interactions energy: -569.147 where: short stacking energy: -234.360 Base-Backbone interact. energy: -2.492 local terms energy: -262.440008 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -801.422264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.422264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.206980 (E_RNA) where: Base-Base interactions energy: -558.433 where: short stacking energy: -231.827 Base-Backbone interact. energy: 0.227 local terms energy: -244.001940 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -764.782891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.782891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.681102 (E_RNA) where: Base-Base interactions energy: -526.017 where: short stacking energy: -223.662 Base-Backbone interact. energy: 1.126 local terms energy: -241.790445 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -757.057587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.057587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.048455 (E_RNA) where: Base-Base interactions energy: -526.351 where: short stacking energy: -225.226 Base-Backbone interact. energy: -2.438 local terms energy: -229.259834 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -753.502151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.502151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.128540 (E_RNA) where: Base-Base interactions energy: -535.059 where: short stacking energy: -218.977 Base-Backbone interact. energy: -0.636 local terms energy: -226.434025 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. 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: -690.545158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.545158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.357295 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -208.132 Base-Backbone interact. energy: 0.475 local terms energy: -204.469312 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -680.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753798 (E_RNA) where: Base-Base interactions energy: -494.971 where: short stacking energy: -200.000 Base-Backbone interact. energy: -1.186 local terms energy: -184.596747 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -647.079424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.079424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.152976 (E_RNA) where: Base-Base interactions energy: -452.861 where: short stacking energy: -187.495 Base-Backbone interact. energy: -0.665 local terms energy: -194.626769 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -559.309635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244370 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -154.844 Base-Backbone interact. energy: 1.407 local terms energy: -195.798970 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -606.494331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594801 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -172.162 Base-Backbone interact. energy: -1.032 local terms energy: -188.419811 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -837.486635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.486635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.227586 (E_RNA) where: Base-Base interactions energy: -580.302 where: short stacking energy: -236.824 Base-Backbone interact. energy: -0.931 local terms energy: -256.994655 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -820.007993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.007993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.278661 (E_RNA) where: Base-Base interactions energy: -570.984 where: short stacking energy: -248.871 Base-Backbone interact. energy: 1.216 local terms energy: -255.510188 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -777.157016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.157016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.102369 (E_RNA) where: Base-Base interactions energy: -551.556 where: short stacking energy: -222.838 Base-Backbone interact. energy: 1.651 local terms energy: -228.198073 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -747.440178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.440178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.844511 (E_RNA) where: Base-Base interactions energy: -520.114 where: short stacking energy: -210.453 Base-Backbone interact. energy: 0.432 local terms energy: -230.162961 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -742.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.734151 (E_RNA) where: Base-Base interactions energy: -506.829 where: short stacking energy: -218.527 Base-Backbone interact. energy: -0.312 local terms energy: -236.593207 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -706.295874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.198687 (E_RNA) where: Base-Base interactions energy: -505.134 where: short stacking energy: -210.272 Base-Backbone interact. energy: 1.429 local terms energy: -210.492819 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -685.554856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.554856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.663983 (E_RNA) where: Base-Base interactions energy: -475.562 where: short stacking energy: -197.649 Base-Backbone interact. energy: 1.259 local terms energy: -213.360720 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -629.543972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.543972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.893495 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -186.983 Base-Backbone interact. energy: 2.586 local terms energy: -185.265797 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -668.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.322999 (E_RNA) where: Base-Base interactions energy: -477.491 where: short stacking energy: -196.159 Base-Backbone interact. energy: -0.366 local terms energy: -191.465502 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -552.463459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.463459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894057 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -156.479 Base-Backbone interact. energy: 0.323 local terms energy: -186.625386 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -819.322411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.322411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.938076 (E_RNA) where: Base-Base interactions energy: -563.483 where: short stacking energy: -233.109 Base-Backbone interact. energy: -1.571 local terms energy: -255.884470 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -65.507 Dist. restrs. and SS energy: 1.616 (S_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: -803.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.412537 (E_RNA) where: Base-Base interactions energy: -556.351 where: short stacking energy: -225.286 Base-Backbone interact. energy: -1.310 local terms energy: -245.751597 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -783.460665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.460665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.890663 (E_RNA) where: Base-Base interactions energy: -533.841 where: short stacking energy: -220.364 Base-Backbone interact. energy: -0.592 local terms energy: -254.458204 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -751.847500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.847500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.319107 (E_RNA) where: Base-Base interactions energy: -517.089 where: short stacking energy: -228.479 Base-Backbone interact. energy: -2.196 local terms energy: -234.033806 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -736.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.034548 (E_RNA) where: Base-Base interactions energy: -512.773 where: short stacking energy: -202.327 Base-Backbone interact. energy: -0.442 local terms energy: -224.818751 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -704.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.535810 (E_RNA) where: Base-Base interactions energy: -490.015 where: short stacking energy: -205.056 Base-Backbone interact. energy: -1.258 local terms energy: -220.262968 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -649.300809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.300809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.239187 (E_RNA) where: Base-Base interactions energy: -453.507 where: short stacking energy: -192.642 Base-Backbone interact. energy: 4.200 local terms energy: -200.931953 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -640.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.166115 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -184.622 Base-Backbone interact. energy: -1.478 local terms energy: -203.444033 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -567.418578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876969 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -162.422 Base-Backbone interact. energy: 1.942 local terms energy: -170.194201 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -555.289695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523965 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.626 local terms energy: -169.985922 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -832.091045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.161353 (E_RNA) where: Base-Base interactions energy: -582.993 where: short stacking energy: -257.368 Base-Backbone interact. energy: -1.394 local terms energy: -249.774551 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -805.248647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.248647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.027464 (E_RNA) where: Base-Base interactions energy: -566.779 where: short stacking energy: -236.582 Base-Backbone interact. energy: -1.169 local terms energy: -238.078820 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -761.724578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.724578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.570764 (E_RNA) where: Base-Base interactions energy: -522.562 where: short stacking energy: -226.657 Base-Backbone interact. energy: -1.235 local terms energy: -238.773815 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -777.402120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.402120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.701319 (E_RNA) where: Base-Base interactions energy: -554.756 where: short stacking energy: -233.580 Base-Backbone interact. energy: -0.776 local terms energy: -228.169666 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -707.862857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.862857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.123497 (E_RNA) where: Base-Base interactions energy: -500.043 where: short stacking energy: -201.191 Base-Backbone interact. energy: 2.062 local terms energy: -211.142861 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -719.824586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.824586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.480461 (E_RNA) where: Base-Base interactions energy: -512.688 where: short stacking energy: -204.204 Base-Backbone interact. energy: -0.149 local terms energy: -213.643305 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 6.656 (S_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: 16 Temperature: 1.200000 Total energy: -606.893044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.893044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018639 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.898 local terms energy: -180.707784 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -658.839758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.839758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.536058 (E_RNA) where: Base-Base interactions energy: -464.811 where: short stacking energy: -189.155 Base-Backbone interact. energy: -0.123 local terms energy: -194.602231 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -559.942369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787891 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -156.239 Base-Backbone interact. energy: -1.464 local terms energy: -172.463576 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -555.065875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012696 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -154.124 Base-Backbone interact. energy: 1.143 local terms energy: -162.712203 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -834.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.175490 (E_RNA) where: Base-Base interactions energy: -585.051 where: short stacking energy: -247.910 Base-Backbone interact. energy: -0.525 local terms energy: -250.599372 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -795.038173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.038173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.298301 (E_RNA) where: Base-Base interactions energy: -569.695 where: short stacking energy: -241.617 Base-Backbone interact. energy: -1.925 local terms energy: -224.678245 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -788.882085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.882085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.450425 (E_RNA) where: Base-Base interactions energy: -547.302 where: short stacking energy: -228.914 Base-Backbone interact. energy: 2.667 local terms energy: -244.814804 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -780.571277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.571277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.593644 (E_RNA) where: Base-Base interactions energy: -549.947 where: short stacking energy: -226.006 Base-Backbone interact. energy: 0.198 local terms energy: -236.844414 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -720.254889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.316986 (E_RNA) where: Base-Base interactions energy: -501.907 where: short stacking energy: -188.684 Base-Backbone interact. energy: -0.292 local terms energy: -219.118019 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -687.835541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.835541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.892692 (E_RNA) where: Base-Base interactions energy: -475.817 where: short stacking energy: -191.246 Base-Backbone interact. energy: -1.469 local terms energy: -217.606220 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -645.688952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.688952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.181026 (E_RNA) where: Base-Base interactions energy: -453.395 where: short stacking energy: -170.143 Base-Backbone interact. energy: 0.094 local terms energy: -196.880181 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -677.542002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.542002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.195644 (E_RNA) where: Base-Base interactions energy: -469.363 where: short stacking energy: -191.689 Base-Backbone interact. energy: -1.700 local terms energy: -209.132651 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -608.123135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482090 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -168.670 Base-Backbone interact. energy: -1.748 local terms energy: -190.168875 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -573.073890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034073 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -162.236 Base-Backbone interact. energy: -1.713 local terms energy: -166.948718 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 1.960 (S_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: 18 Temperature: 0.900000 Total energy: -841.810510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.810510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.498588 (E_RNA) where: Base-Base interactions energy: -579.246 where: short stacking energy: -257.779 Base-Backbone interact. energy: -2.854 local terms energy: -262.398369 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -801.203035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.203035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.750525 (E_RNA) where: Base-Base interactions energy: -552.558 where: short stacking energy: -218.673 Base-Backbone interact. energy: 0.607 local terms energy: -249.799683 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -782.707322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.707322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.030753 (E_RNA) where: Base-Base interactions energy: -546.702 where: short stacking energy: -232.270 Base-Backbone interact. energy: -1.352 local terms energy: -235.976635 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -770.166670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.166670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.488983 (E_RNA) where: Base-Base interactions energy: -548.641 where: short stacking energy: -227.532 Base-Backbone interact. energy: -0.660 local terms energy: -227.188005 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 6.322 (S_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: 18 Temperature: 1.100000 Total energy: -708.283754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.283754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.127780 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -180.968 Base-Backbone interact. energy: -1.375 local terms energy: -217.263872 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -705.020693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.020693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.742607 (E_RNA) where: Base-Base interactions energy: -486.734 where: short stacking energy: -189.914 Base-Backbone interact. energy: -1.925 local terms energy: -219.082850 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -680.439996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.439996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.206621 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -199.202 Base-Backbone interact. energy: 2.899 local terms energy: -209.018328 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -629.452649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.452649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.532436 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.559 local terms energy: -200.044437 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -623.506058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.506058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.579612 (E_RNA) where: Base-Base interactions energy: -445.994 where: short stacking energy: -178.520 Base-Backbone interact. energy: 1.480 local terms energy: -184.066299 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -597.226908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831349 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -173.798 Base-Backbone interact. energy: 3.043 local terms energy: -180.924080 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 1.604 (S_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: 19 Temperature: 0.900000 Total energy: -836.248422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.248422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.445840 (E_RNA) where: Base-Base interactions energy: -596.790 where: short stacking energy: -249.884 Base-Backbone interact. energy: -0.563 local terms energy: -241.092225 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -821.692888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.692888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.304361 (E_RNA) where: Base-Base interactions energy: -572.960 where: short stacking energy: -241.803 Base-Backbone interact. energy: 0.133 local terms energy: -249.477119 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -71.607 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -793.359052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.359052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.196081 (E_RNA) where: Base-Base interactions energy: -556.690 where: short stacking energy: -244.373 Base-Backbone interact. energy: -0.781 local terms energy: -236.724182 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -743.003506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.003506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.412330 (E_RNA) where: Base-Base interactions energy: -521.361 where: short stacking energy: -213.277 Base-Backbone interact. energy: -2.394 local terms energy: -223.657399 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -773.975738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.975738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.257396 (E_RNA) where: Base-Base interactions energy: -550.821 where: short stacking energy: -216.022 Base-Backbone interact. energy: -1.442 local terms energy: -226.993762 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -706.694625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.694625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.607360 (E_RNA) where: Base-Base interactions energy: -484.678 where: short stacking energy: -197.890 Base-Backbone interact. energy: 1.475 local terms energy: -224.405017 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -650.600040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.600040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.317828 (E_RNA) where: Base-Base interactions energy: -460.964 where: short stacking energy: -177.649 Base-Backbone interact. energy: 0.457 local terms energy: -190.810897 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -653.251508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.251508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.245963 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.705 local terms energy: -210.816768 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -574.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683329 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -160.776 Base-Backbone interact. energy: -1.245 local terms energy: -186.163797 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -605.877367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350185 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.601 local terms energy: -204.289103 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -856.110020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.110020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.747306 (E_RNA) where: Base-Base interactions energy: -581.559 where: short stacking energy: -244.960 Base-Backbone interact. energy: -2.297 local terms energy: -272.892168 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -839.960105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.595126 (E_RNA) where: Base-Base interactions energy: -580.972 where: short stacking energy: -252.999 Base-Backbone interact. energy: -1.276 local terms energy: -261.347424 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -775.453132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.453132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.224681 (E_RNA) where: Base-Base interactions energy: -550.549 where: short stacking energy: -230.861 Base-Backbone interact. energy: -0.651 local terms energy: -225.024878 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -744.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.078529 (E_RNA) where: Base-Base interactions energy: -515.601 where: short stacking energy: -214.681 Base-Backbone interact. energy: 0.030 local terms energy: -229.507249 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -790.995765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.995765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.509020 (E_RNA) where: Base-Base interactions energy: -566.475 where: short stacking energy: -231.411 Base-Backbone interact. energy: -0.784 local terms energy: -228.249938 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -690.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.956471 (E_RNA) where: Base-Base interactions energy: -480.700 where: short stacking energy: -193.680 Base-Backbone interact. energy: 0.462 local terms energy: -212.718634 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -648.777772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.777772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.897858 (E_RNA) where: Base-Base interactions energy: -454.038 where: short stacking energy: -195.842 Base-Backbone interact. energy: -0.267 local terms energy: -197.592547 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -635.175382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.175382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.670496 (E_RNA) where: Base-Base interactions energy: -452.979 where: short stacking energy: -173.899 Base-Backbone interact. energy: 0.040 local terms energy: -183.732051 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -621.275598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.275598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.990079 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -175.340 Base-Backbone interact. energy: -1.321 local terms energy: -210.276136 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -548.069097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065700 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -160.147 Base-Backbone interact. energy: 6.968 local terms energy: -154.018592 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -834.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.274582 (E_RNA) where: Base-Base interactions energy: -577.240 where: short stacking energy: -248.215 Base-Backbone interact. energy: -0.437 local terms energy: -258.597188 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -825.334392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.334392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.101964 (E_RNA) where: Base-Base interactions energy: -586.045 where: short stacking energy: -241.895 Base-Backbone interact. energy: -0.910 local terms energy: -240.146514 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -775.105672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.105672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.964359 (E_RNA) where: Base-Base interactions energy: -540.636 where: short stacking energy: -228.249 Base-Backbone interact. energy: -1.440 local terms energy: -233.888161 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -783.648530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.648530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.178439 (E_RNA) where: Base-Base interactions energy: -555.540 where: short stacking energy: -221.118 Base-Backbone interact. energy: 3.559 local terms energy: -237.197379 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -744.729658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.729658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.986819 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -214.140 Base-Backbone interact. energy: -1.946 local terms energy: -231.386592 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -701.274191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.274191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.689201 (E_RNA) where: Base-Base interactions energy: -493.692 where: short stacking energy: -197.107 Base-Backbone interact. energy: -1.023 local terms energy: -208.974590 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -688.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.957735 (E_RNA) where: Base-Base interactions energy: -468.210 where: short stacking energy: -187.290 Base-Backbone interact. energy: -1.715 local terms energy: -219.032260 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -650.478893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.478893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.187679 (E_RNA) where: Base-Base interactions energy: -448.249 where: short stacking energy: -167.594 Base-Backbone interact. energy: -1.080 local terms energy: -205.858524 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -639.329547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.329547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.244275 (E_RNA) where: Base-Base interactions energy: -456.834 where: short stacking energy: -184.910 Base-Backbone interact. energy: -1.285 local terms energy: -184.125347 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -561.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244335 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -156.265 Base-Backbone interact. energy: -2.466 local terms energy: -166.894594 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -825.745754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.745754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.148816 (E_RNA) where: Base-Base interactions energy: -573.297 where: short stacking energy: -246.843 Base-Backbone interact. energy: 2.260 local terms energy: -256.111504 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -827.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.424328 (E_RNA) where: Base-Base interactions energy: -585.488 where: short stacking energy: -236.252 Base-Backbone interact. energy: -0.440 local terms energy: -244.495933 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -68.452 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -814.993897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.993897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.433595 (E_RNA) where: Base-Base interactions energy: -585.765 where: short stacking energy: -248.060 Base-Backbone interact. energy: 1.292 local terms energy: -235.960906 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -766.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.079970 (E_RNA) where: Base-Base interactions energy: -534.767 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.811 local terms energy: -231.501966 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -746.704068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.704068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.089946 (E_RNA) where: Base-Base interactions energy: -521.484 where: short stacking energy: -220.675 Base-Backbone interact. energy: -2.144 local terms energy: -225.462586 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -736.107802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.107802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.591752 (E_RNA) where: Base-Base interactions energy: -502.290 where: short stacking energy: -216.907 Base-Backbone interact. energy: -1.209 local terms energy: -233.092132 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -658.375515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.375515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.865493 (E_RNA) where: Base-Base interactions energy: -470.498 where: short stacking energy: -186.467 Base-Backbone interact. energy: 0.277 local terms energy: -189.644663 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -600.445950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308512 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -167.479 Base-Backbone interact. energy: 0.033 local terms energy: -175.956623 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -640.339911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.339911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.979044 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -187.603 Base-Backbone interact. energy: -1.501 local terms energy: -196.807856 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 1.639 (S_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: 22 Temperature: 1.350000 Total energy: -540.758243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.384246 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.939 local terms energy: -162.506943 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -838.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.632631 (E_RNA) where: Base-Base interactions energy: -578.017 where: short stacking energy: -239.435 Base-Backbone interact. energy: -1.450 local terms energy: -261.165980 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -821.523004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.523004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.495520 (E_RNA) where: Base-Base interactions energy: -570.084 where: short stacking energy: -221.380 Base-Backbone interact. energy: -0.125 local terms energy: -255.286112 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -835.658537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.658537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.932207 (E_RNA) where: Base-Base interactions energy: -588.417 where: short stacking energy: -242.720 Base-Backbone interact. energy: -0.945 local terms energy: -251.569540 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -757.584079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.584079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.108496 (E_RNA) where: Base-Base interactions energy: -523.503 where: short stacking energy: -216.710 Base-Backbone interact. energy: -1.876 local terms energy: -232.729636 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -746.377188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.377188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.871206 (E_RNA) where: Base-Base interactions energy: -534.844 where: short stacking energy: -214.500 Base-Backbone interact. energy: -2.492 local terms energy: -211.535275 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -707.700152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.700152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.326650 (E_RNA) where: Base-Base interactions energy: -495.325 where: short stacking energy: -200.271 Base-Backbone interact. energy: -1.291 local terms energy: -217.709918 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -664.676409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.676409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.937299 (E_RNA) where: Base-Base interactions energy: -460.072 where: short stacking energy: -195.367 Base-Backbone interact. energy: -1.470 local terms energy: -204.395676 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -671.049377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.049377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.220087 (E_RNA) where: Base-Base interactions energy: -465.011 where: short stacking energy: -194.970 Base-Backbone interact. energy: 1.242 local terms energy: -210.451236 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -627.248251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.248251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.310984 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -173.034 Base-Backbone interact. energy: 3.613 local terms energy: -191.813908 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -536.067984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368271 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.083 local terms energy: -176.899902 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -836.473245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.473245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.727683 (E_RNA) where: Base-Base interactions energy: -573.715 where: short stacking energy: -239.131 Base-Backbone interact. energy: -0.799 local terms energy: -265.213606 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -822.545032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.545032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.436153 (E_RNA) where: Base-Base interactions energy: -583.276 where: short stacking energy: -237.163 Base-Backbone interact. energy: -1.324 local terms energy: -240.835930 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -806.868483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.868483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.419332 (E_RNA) where: Base-Base interactions energy: -575.821 where: short stacking energy: -226.832 Base-Backbone interact. energy: -1.587 local terms energy: -235.011251 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -755.237479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.237479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.220521 (E_RNA) where: Base-Base interactions energy: -525.774 where: short stacking energy: -214.580 Base-Backbone interact. energy: -2.577 local terms energy: -227.869383 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -738.383072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.383072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.463833 (E_RNA) where: Base-Base interactions energy: -500.381 where: short stacking energy: -217.838 Base-Backbone interact. energy: -0.580 local terms energy: -238.502443 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -720.750646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.750646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.772997 (E_RNA) where: Base-Base interactions energy: -499.110 where: short stacking energy: -202.245 Base-Backbone interact. energy: -0.074 local terms energy: -224.588177 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -679.065538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.065538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.713824 (E_RNA) where: Base-Base interactions energy: -469.962 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.931 local terms energy: -208.821395 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -625.187717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.187717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.329905 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -168.575 Base-Backbone interact. energy: 0.302 local terms energy: -198.050907 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -599.186252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662064 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.973 local terms energy: -183.788129 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -525.794133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078883 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.895 local terms energy: -163.136377 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -824.514871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.514871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.204090 (E_RNA) where: Base-Base interactions energy: -568.884 where: short stacking energy: -257.626 Base-Backbone interact. energy: -0.401 local terms energy: -257.919616 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -836.941473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.941473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.821908 (E_RNA) where: Base-Base interactions energy: -577.978 where: short stacking energy: -244.359 Base-Backbone interact. energy: -1.319 local terms energy: -262.524994 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -812.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.332537 (E_RNA) where: Base-Base interactions energy: -563.561 where: short stacking energy: -229.588 Base-Backbone interact. energy: -1.216 local terms energy: -250.555891 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -745.242086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.242086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.368330 (E_RNA) where: Base-Base interactions energy: -517.298 where: short stacking energy: -226.870 Base-Backbone interact. energy: -1.584 local terms energy: -227.486118 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -724.008422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.008422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.211894 (E_RNA) where: Base-Base interactions energy: -492.432 where: short stacking energy: -220.602 Base-Backbone interact. energy: -0.985 local terms energy: -232.795346 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -707.370223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.370223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.037042 (E_RNA) where: Base-Base interactions energy: -494.728 where: short stacking energy: -205.329 Base-Backbone interact. energy: -3.196 local terms energy: -210.113260 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -675.813931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.813931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.252144 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -175.359 Base-Backbone interact. energy: -2.563 local terms energy: -209.832065 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -642.654842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.654842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.780831 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -190.287 Base-Backbone interact. energy: -0.806 local terms energy: -192.078949 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -612.778405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.778405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864099 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.777 local terms energy: -210.334790 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 7.086 (S_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: 25 Temperature: 1.350000 Total energy: -571.675860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066649 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.653 local terms energy: -188.550485 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -849.174244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.174244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.964369 (E_RNA) where: Base-Base interactions energy: -589.970 where: short stacking energy: -255.722 Base-Backbone interact. energy: -2.103 local terms energy: -263.891770 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. 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: -806.143103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.143103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.739683 (E_RNA) where: Base-Base interactions energy: -569.647 where: short stacking energy: -234.301 Base-Backbone interact. energy: -0.345 local terms energy: -239.747609 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -805.884219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.167473 (E_RNA) where: Base-Base interactions energy: -553.204 where: short stacking energy: -223.380 Base-Backbone interact. energy: -1.725 local terms energy: -253.239274 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -748.637923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.637923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.529456 (E_RNA) where: Base-Base interactions energy: -505.591 where: short stacking energy: -197.970 Base-Backbone interact. energy: -1.508 local terms energy: -242.430545 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -741.165011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.165011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.799946 (E_RNA) where: Base-Base interactions energy: -534.043 where: short stacking energy: -211.776 Base-Backbone interact. energy: -1.927 local terms energy: -207.829601 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -715.059930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.059930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.423121 (E_RNA) where: Base-Base interactions energy: -527.261 where: short stacking energy: -206.328 Base-Backbone interact. energy: -1.853 local terms energy: -187.308347 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -661.072025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.072025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.286521 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -179.435 Base-Backbone interact. energy: 0.444 local terms energy: -199.442627 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -655.489637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.489637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.190576 (E_RNA) where: Base-Base interactions energy: -479.997 where: short stacking energy: -203.529 Base-Backbone interact. energy: -0.758 local terms energy: -178.434733 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -601.519987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662921 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.718 local terms energy: -186.995096 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -547.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745835 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.064 local terms energy: -165.782946 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -862.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.912031 (E_RNA) where: Base-Base interactions energy: -614.151 where: short stacking energy: -248.772 Base-Backbone interact. energy: -0.613 local terms energy: -253.147760 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -832.426372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.426372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.858586 (E_RNA) where: Base-Base interactions energy: -574.039 where: short stacking energy: -241.505 Base-Backbone interact. energy: -1.632 local terms energy: -258.187552 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -70.790 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -792.272005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.272005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.730835 (E_RNA) where: Base-Base interactions energy: -561.152 where: short stacking energy: -237.951 Base-Backbone interact. energy: -2.466 local terms energy: -232.113282 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -742.324694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.324694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.011299 (E_RNA) where: Base-Base interactions energy: -529.974 where: short stacking energy: -226.483 Base-Backbone interact. energy: -0.635 local terms energy: -212.402699 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -753.216529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.216529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.585769 (E_RNA) where: Base-Base interactions energy: -525.926 where: short stacking energy: -199.270 Base-Backbone interact. energy: -0.349 local terms energy: -227.310504 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -714.204925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.204925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.107833 (E_RNA) where: Base-Base interactions energy: -490.013 where: short stacking energy: -202.407 Base-Backbone interact. energy: -2.691 local terms energy: -222.404273 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -656.423379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.423379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.612572 (E_RNA) where: Base-Base interactions energy: -461.525 where: short stacking energy: -182.617 Base-Backbone interact. energy: -0.549 local terms energy: -195.537967 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -651.762933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.762933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.437423 (E_RNA) where: Base-Base interactions energy: -473.292 where: short stacking energy: -187.203 Base-Backbone interact. energy: -1.601 local terms energy: -182.543630 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -609.008336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821792 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -166.936 Base-Backbone interact. energy: 0.855 local terms energy: -186.711177 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -560.383545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431354 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.920 local terms energy: -162.167156 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -848.482389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.482389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.590321 (E_RNA) where: Base-Base interactions energy: -601.957 where: short stacking energy: -257.667 Base-Backbone interact. energy: -0.277 local terms energy: -252.356461 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -824.365533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.365533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.049302 (E_RNA) where: Base-Base interactions energy: -578.307 where: short stacking energy: -257.456 Base-Backbone interact. energy: 2.032 local terms energy: -251.774451 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -803.348500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.348500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.276612 (E_RNA) where: Base-Base interactions energy: -557.572 where: short stacking energy: -253.654 Base-Backbone interact. energy: -1.537 local terms energy: -247.167515 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -754.876328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.876328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.617408 (E_RNA) where: Base-Base interactions energy: -517.253 where: short stacking energy: -212.721 Base-Backbone interact. energy: -0.802 local terms energy: -239.562415 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -737.016909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.016909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.724164 (E_RNA) where: Base-Base interactions energy: -497.009 where: short stacking energy: -207.497 Base-Backbone interact. energy: -1.205 local terms energy: -239.509792 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -726.554604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.719779 (E_RNA) where: Base-Base interactions energy: -495.855 where: short stacking energy: -202.262 Base-Backbone interact. energy: -1.084 local terms energy: -231.780609 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -684.818857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.818857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.118365 (E_RNA) where: Base-Base interactions energy: -477.954 where: short stacking energy: -199.894 Base-Backbone interact. energy: -0.526 local terms energy: -209.638280 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 3.300 (S_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: 28 Temperature: 1.250000 Total energy: -638.248207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.248207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157772 (E_RNA) where: Base-Base interactions energy: -449.819 where: short stacking energy: -174.510 Base-Backbone interact. energy: 0.960 local terms energy: -191.298530 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -612.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.673960 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.524 local terms energy: -191.756171 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -574.961425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831903 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -158.737 Base-Backbone interact. energy: 3.135 local terms energy: -182.363489 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -847.188095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.188095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.045638 (E_RNA) where: Base-Base interactions energy: -597.885 where: short stacking energy: -240.826 Base-Backbone interact. energy: -1.058 local terms energy: -253.102889 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -822.184214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.484312 (E_RNA) where: Base-Base interactions energy: -569.961 where: short stacking energy: -247.374 Base-Backbone interact. energy: 3.871 local terms energy: -257.394910 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -806.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.805524 (E_RNA) where: Base-Base interactions energy: -554.707 where: short stacking energy: -232.203 Base-Backbone interact. energy: -1.219 local terms energy: -253.879501 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -765.545423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.545423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.515071 (E_RNA) where: Base-Base interactions energy: -535.263 where: short stacking energy: -221.056 Base-Backbone interact. energy: -0.192 local terms energy: -232.059967 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -736.210958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.210958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.495824 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -218.841 Base-Backbone interact. energy: 0.974 local terms energy: -238.874473 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -736.568933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.568933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.198229 (E_RNA) where: Base-Base interactions energy: -510.616 where: short stacking energy: -223.608 Base-Backbone interact. energy: -2.715 local terms energy: -224.867830 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -692.194403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.194403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.518510 (E_RNA) where: Base-Base interactions energy: -499.903 where: short stacking energy: -195.782 Base-Backbone interact. energy: -1.510 local terms energy: -197.105586 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -626.585965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.585965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.646464 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -171.008 Base-Backbone interact. energy: 0.207 local terms energy: -198.701973 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -604.536725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314627 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -172.203 Base-Backbone interact. energy: 1.186 local terms energy: -180.063925 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -577.396348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605763 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.721 local terms energy: -171.495592 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -838.763347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.763347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.506471 (E_RNA) where: Base-Base interactions energy: -577.562 where: short stacking energy: -242.793 Base-Backbone interact. energy: -1.523 local terms energy: -265.421916 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -836.431122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.431122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.976899 (E_RNA) where: Base-Base interactions energy: -600.671 where: short stacking energy: -235.327 Base-Backbone interact. energy: 10.751 local terms energy: -252.057547 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -796.909058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.909058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.343935 (E_RNA) where: Base-Base interactions energy: -570.903 where: short stacking energy: -246.245 Base-Backbone interact. energy: -0.825 local terms energy: -228.616371 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -763.633283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.633283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.411090 (E_RNA) where: Base-Base interactions energy: -535.792 where: short stacking energy: -222.316 Base-Backbone interact. energy: -0.323 local terms energy: -229.296268 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 1.778 (S_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: 30 Temperature: 1.100000 Total energy: -749.458070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.458070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.945016 (E_RNA) where: Base-Base interactions energy: -519.273 where: short stacking energy: -225.453 Base-Backbone interact. energy: 5.527 local terms energy: -237.198809 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -711.896081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.896081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.394220 (E_RNA) where: Base-Base interactions energy: -500.543 where: short stacking energy: -218.929 Base-Backbone interact. energy: -2.427 local terms energy: -209.423733 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -685.079959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.079959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.662893 (E_RNA) where: Base-Base interactions energy: -499.476 where: short stacking energy: -185.178 Base-Backbone interact. energy: -2.110 local terms energy: -187.077013 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -624.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.919211 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -181.876 Base-Backbone interact. energy: -1.232 local terms energy: -189.041926 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -600.906355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925579 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -167.436 Base-Backbone interact. energy: 1.535 local terms energy: -189.289837 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -569.876136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285264 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -160.125 Base-Backbone interact. energy: -1.563 local terms energy: -174.406790 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -850.844477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.844477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.769201 (E_RNA) where: Base-Base interactions energy: -593.432 where: short stacking energy: -240.989 Base-Backbone interact. energy: -1.198 local terms energy: -262.139346 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -73.508 Dist. restrs. and SS energy: 5.925 (S_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: 31 Temperature: 0.950000 Total energy: -836.866981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.866981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.537406 (E_RNA) where: Base-Base interactions energy: -600.797 where: short stacking energy: -247.170 Base-Backbone interact. energy: 7.134 local terms energy: -247.874378 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -790.547246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.547246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.436859 (E_RNA) where: Base-Base interactions energy: -540.428 where: short stacking energy: -234.282 Base-Backbone interact. energy: 0.144 local terms energy: -252.152967 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -764.951385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.951385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.201102 (E_RNA) where: Base-Base interactions energy: -520.003 where: short stacking energy: -211.793 Base-Backbone interact. energy: -0.432 local terms energy: -245.766897 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -749.778149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.778149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.820653 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -220.256 Base-Backbone interact. energy: -1.435 local terms energy: -223.143410 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -731.158494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.158494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.050663 (E_RNA) where: Base-Base interactions energy: -525.136 where: short stacking energy: -212.331 Base-Backbone interact. energy: -1.198 local terms energy: -208.716866 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -654.384754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.384754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.030852 (E_RNA) where: Base-Base interactions energy: -447.265 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.028 local terms energy: -208.737617 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -610.124271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.751799 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -181.067 Base-Backbone interact. energy: 1.345 local terms energy: -196.375093 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -615.595722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.595722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.678683 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -170.226 Base-Backbone interact. energy: -1.095 local terms energy: -183.487126 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -580.781751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481440 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -172.125 Base-Backbone interact. energy: 2.088 local terms energy: -181.498674 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -854.803272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.803272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.292941 (E_RNA) where: Base-Base interactions energy: -626.595 where: short stacking energy: -247.891 Base-Backbone interact. energy: 3.920 local terms energy: -236.618433 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -848.604767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.604767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.829914 (E_RNA) where: Base-Base interactions energy: -586.703 where: short stacking energy: -242.731 Base-Backbone interact. energy: -2.111 local terms energy: -265.015151 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -785.181240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.181240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.814693 (E_RNA) where: Base-Base interactions energy: -553.146 where: short stacking energy: -237.132 Base-Backbone interact. energy: 5.952 local terms energy: -241.620344 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -790.242926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.242926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.263682 (E_RNA) where: Base-Base interactions energy: -549.554 where: short stacking energy: -240.759 Base-Backbone interact. energy: 0.360 local terms energy: -242.069698 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -725.334098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.334098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.838352 (E_RNA) where: Base-Base interactions energy: -517.002 where: short stacking energy: -212.450 Base-Backbone interact. energy: -1.131 local terms energy: -211.704932 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -697.429199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.000242 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -198.546 Base-Backbone interact. energy: -0.813 local terms energy: -203.196651 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -671.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.811675 (E_RNA) where: Base-Base interactions energy: -451.547 where: short stacking energy: -178.989 Base-Backbone interact. energy: -0.898 local terms energy: -219.366702 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -623.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.369127 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -165.639 Base-Backbone interact. energy: 0.630 local terms energy: -199.863978 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -634.242127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.489893 (E_RNA) where: Base-Base interactions energy: -456.683 where: short stacking energy: -186.139 Base-Backbone interact. energy: 0.589 local terms energy: -179.395629 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -582.796181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024964 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -172.136 Base-Backbone interact. energy: -1.445 local terms energy: -188.599959 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -875.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.613406 (E_RNA) where: Base-Base interactions energy: -618.903 where: short stacking energy: -252.793 Base-Backbone interact. energy: -1.455 local terms energy: -260.255304 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -846.474862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.474862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.259929 (E_RNA) where: Base-Base interactions energy: -594.441 where: short stacking energy: -245.637 Base-Backbone interact. energy: -1.258 local terms energy: -256.560779 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -802.557371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.557371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.290193 (E_RNA) where: Base-Base interactions energy: -560.634 where: short stacking energy: -245.334 Base-Backbone interact. energy: -0.267 local terms energy: -243.388904 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -761.313253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.313253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.095348 (E_RNA) where: Base-Base interactions energy: -534.884 where: short stacking energy: -193.538 Base-Backbone interact. energy: -1.709 local terms energy: -225.502344 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -748.745703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.745703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.050106 (E_RNA) where: Base-Base interactions energy: -510.477 where: short stacking energy: -211.309 Base-Backbone interact. energy: -1.697 local terms energy: -241.875398 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -687.983564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.983564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946242 (E_RNA) where: Base-Base interactions energy: -463.664 where: short stacking energy: -194.159 Base-Backbone interact. energy: -1.325 local terms energy: -225.957308 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -653.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.355655 (E_RNA) where: Base-Base interactions energy: -451.613 where: short stacking energy: -185.591 Base-Backbone interact. energy: -0.715 local terms energy: -202.028168 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -652.350733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.350733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.968347 (E_RNA) where: Base-Base interactions energy: -459.928 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.446 local terms energy: -192.594619 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -577.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011094 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -157.254 Base-Backbone interact. energy: -2.361 local terms energy: -175.669498 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -615.718255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.718255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.682679 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.269 Base-Backbone interact. energy: -1.303 local terms energy: -196.004578 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -847.131928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.131928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.364723 (E_RNA) where: Base-Base interactions energy: -601.015 where: short stacking energy: -256.613 Base-Backbone interact. energy: -1.868 local terms energy: -249.480938 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -76.425 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -849.130404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.130404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.996379 (E_RNA) where: Base-Base interactions energy: -605.735 where: short stacking energy: -249.827 Base-Backbone interact. energy: 2.083 local terms energy: -251.344789 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -818.910903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.910903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.633775 (E_RNA) where: Base-Base interactions energy: -571.243 where: short stacking energy: -240.160 Base-Backbone interact. energy: -0.723 local terms energy: -249.668164 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -760.124539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.124539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.910084 (E_RNA) where: Base-Base interactions energy: -521.631 where: short stacking energy: -213.572 Base-Backbone interact. energy: -1.217 local terms energy: -238.061967 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -734.148464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.148464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.470423 (E_RNA) where: Base-Base interactions energy: -519.577 where: short stacking energy: -208.011 Base-Backbone interact. energy: -0.404 local terms energy: -216.488826 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -710.112501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.112501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.748235 (E_RNA) where: Base-Base interactions energy: -495.469 where: short stacking energy: -207.634 Base-Backbone interact. energy: 4.930 local terms energy: -226.209665 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -672.544676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.544676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.434066 (E_RNA) where: Base-Base interactions energy: -477.671 where: short stacking energy: -184.533 Base-Backbone interact. energy: -0.916 local terms energy: -194.847030 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -628.230869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.230869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.272672 (E_RNA) where: Base-Base interactions energy: -456.955 where: short stacking energy: -192.919 Base-Backbone interact. energy: -0.092 local terms energy: -173.225888 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -633.805712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.805712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.780405 (E_RNA) where: Base-Base interactions energy: -455.975 where: short stacking energy: -178.465 Base-Backbone interact. energy: -0.943 local terms energy: -177.862974 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -573.495757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649730 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -157.796 Base-Backbone interact. energy: -1.220 local terms energy: -161.176474 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -846.340355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.340355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.090054 (E_RNA) where: Base-Base interactions energy: -601.759 where: short stacking energy: -245.848 Base-Backbone interact. energy: 2.879 local terms energy: -253.210250 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -834.168090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.168090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.822879 (E_RNA) where: Base-Base interactions energy: -579.035 where: short stacking energy: -245.716 Base-Backbone interact. energy: -1.422 local terms energy: -255.366213 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -842.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.117785 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -243.411 Base-Backbone interact. energy: 0.805 local terms energy: -249.515334 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -780.605385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.605385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.199159 (E_RNA) where: Base-Base interactions energy: -545.959 where: short stacking energy: -222.902 Base-Backbone interact. energy: -0.524 local terms energy: -234.716165 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -750.019516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.019516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.638314 (E_RNA) where: Base-Base interactions energy: -531.798 where: short stacking energy: -222.420 Base-Backbone interact. energy: -2.254 local terms energy: -218.586404 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -712.628968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.628968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.730161 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -220.395 Base-Backbone interact. energy: -1.079 local terms energy: -227.836089 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -65.723 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -701.928425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.928425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.411042 (E_RNA) where: Base-Base interactions energy: -486.602 where: short stacking energy: -188.325 Base-Backbone interact. energy: -0.453 local terms energy: -219.355981 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -680.714354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.714354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.636125 (E_RNA) where: Base-Base interactions energy: -490.225 where: short stacking energy: -192.881 Base-Backbone interact. energy: -0.953 local terms energy: -190.458640 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -618.339890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.339890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.446220 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -168.500 Base-Backbone interact. energy: -1.206 local terms energy: -180.348402 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -578.692164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737503 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -152.711 Base-Backbone interact. energy: 0.982 local terms energy: -176.614510 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -848.050422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.050422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.054324 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -241.175 Base-Backbone interact. energy: -1.475 local terms energy: -269.786486 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -835.050859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.050859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.658386 (E_RNA) where: Base-Base interactions energy: -569.134 where: short stacking energy: -249.741 Base-Backbone interact. energy: -0.546 local terms energy: -267.978854 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -809.235483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.235483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.802887 (E_RNA) where: Base-Base interactions energy: -588.349 where: short stacking energy: -239.918 Base-Backbone interact. energy: -0.675 local terms energy: -225.778898 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -781.920740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.920740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.636929 (E_RNA) where: Base-Base interactions energy: -541.174 where: short stacking energy: -228.240 Base-Backbone interact. energy: -1.468 local terms energy: -239.995039 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -765.791562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.791562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.330517 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -224.773 Base-Backbone interact. energy: -1.189 local terms energy: -232.445568 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -714.969925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.969925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.690825 (E_RNA) where: Base-Base interactions energy: -488.503 where: short stacking energy: -210.444 Base-Backbone interact. energy: -0.808 local terms energy: -228.378969 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -683.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.758815 (E_RNA) where: Base-Base interactions energy: -468.597 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.061 local terms energy: -216.100866 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -662.791364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.791364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.314873 (E_RNA) where: Base-Base interactions energy: -472.035 where: short stacking energy: -190.217 Base-Backbone interact. energy: 0.693 local terms energy: -194.972603 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -656.378388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.378388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.415687 (E_RNA) where: Base-Base interactions energy: -471.532 where: short stacking energy: -175.597 Base-Backbone interact. energy: 9.659 local terms energy: -200.543011 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -570.372551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830844 (E_RNA) where: Base-Base interactions energy: -401.350 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.656 local terms energy: -170.825462 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -858.537378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.537378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.944486 (E_RNA) where: Base-Base interactions energy: -597.945 where: short stacking energy: -248.341 Base-Backbone interact. energy: -0.683 local terms energy: -265.316168 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: 5.407 (S_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: 37 Temperature: 0.950000 Total energy: -845.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.484923 (E_RNA) where: Base-Base interactions energy: -609.868 where: short stacking energy: -242.060 Base-Backbone interact. energy: -2.355 local terms energy: -238.262241 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -805.785330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.785330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.774405 (E_RNA) where: Base-Base interactions energy: -569.082 where: short stacking energy: -232.975 Base-Backbone interact. energy: -1.258 local terms energy: -238.434443 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -773.839578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.839578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.307013 (E_RNA) where: Base-Base interactions energy: -542.478 where: short stacking energy: -216.895 Base-Backbone interact. energy: -0.949 local terms energy: -230.879515 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -768.282728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.282728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.165298 (E_RNA) where: Base-Base interactions energy: -546.260 where: short stacking energy: -232.568 Base-Backbone interact. energy: -1.073 local terms energy: -224.832506 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -722.586345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.586345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.603519 (E_RNA) where: Base-Base interactions energy: -491.227 where: short stacking energy: -208.752 Base-Backbone interact. energy: -0.583 local terms energy: -231.793683 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -659.669170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.881920 (E_RNA) where: Base-Base interactions energy: -468.823 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.959 local terms energy: -196.100464 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -683.425350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.982016 (E_RNA) where: Base-Base interactions energy: -471.913 where: short stacking energy: -202.526 Base-Backbone interact. energy: 0.747 local terms energy: -212.815606 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -648.122217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.122217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.160026 (E_RNA) where: Base-Base interactions energy: -453.769 where: short stacking energy: -191.373 Base-Backbone interact. energy: 3.015 local terms energy: -198.405332 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -558.535572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046750 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -148.516 Base-Backbone interact. energy: -1.446 local terms energy: -189.204547 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 7.511 (S_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: 38 Temperature: 0.900000 Total energy: -867.444482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.623360 (E_RNA) where: Base-Base interactions energy: -606.661 where: short stacking energy: -240.166 Base-Backbone interact. energy: -0.963 local terms energy: -264.999418 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -831.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.638904 (E_RNA) where: Base-Base interactions energy: -585.113 where: short stacking energy: -235.666 Base-Backbone interact. energy: -0.892 local terms energy: -250.634345 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 4.963 (S_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: -806.539177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.539177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.436484 (E_RNA) where: Base-Base interactions energy: -555.163 where: short stacking energy: -237.158 Base-Backbone interact. energy: 1.415 local terms energy: -255.688173 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -786.771064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.771064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.856545 (E_RNA) where: Base-Base interactions energy: -554.583 where: short stacking energy: -233.851 Base-Backbone interact. energy: -0.817 local terms energy: -232.456664 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -738.786993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.786993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.746900 (E_RNA) where: Base-Base interactions energy: -526.477 where: short stacking energy: -206.037 Base-Backbone interact. energy: -1.007 local terms energy: -216.262402 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -715.639516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.639516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.331620 (E_RNA) where: Base-Base interactions energy: -493.891 where: short stacking energy: -196.312 Base-Backbone interact. energy: -1.073 local terms energy: -221.367467 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -688.494779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.494779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.805551 (E_RNA) where: Base-Base interactions energy: -489.536 where: short stacking energy: -192.074 Base-Backbone interact. energy: -1.017 local terms energy: -207.252456 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -671.598320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.598320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.749523 (E_RNA) where: Base-Base interactions energy: -473.673 where: short stacking energy: -199.252 Base-Backbone interact. energy: -1.114 local terms energy: -197.962048 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -657.018199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.018199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.386250 (E_RNA) where: Base-Base interactions energy: -478.055 where: short stacking energy: -194.863 Base-Backbone interact. energy: 1.257 local terms energy: -181.588767 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -617.563664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.449800 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.613 local terms energy: -207.944599 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -851.983669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.983669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.925564 (E_RNA) where: Base-Base interactions energy: -611.030 where: short stacking energy: -234.785 Base-Backbone interact. energy: -0.634 local terms energy: -245.261782 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -851.047797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.047797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.493459 (E_RNA) where: Base-Base interactions energy: -597.053 where: short stacking energy: -254.946 Base-Backbone interact. energy: -2.538 local terms energy: -252.902603 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -811.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.564087 (E_RNA) where: Base-Base interactions energy: -573.247 where: short stacking energy: -247.446 Base-Backbone interact. energy: -0.947 local terms energy: -242.370679 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -797.225387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.225387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.106001 (E_RNA) where: Base-Base interactions energy: -552.593 where: short stacking energy: -234.514 Base-Backbone interact. energy: -0.149 local terms energy: -245.363756 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -766.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.627567 (E_RNA) where: Base-Base interactions energy: -552.331 where: short stacking energy: -219.346 Base-Backbone interact. energy: -0.241 local terms energy: -217.056169 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -731.999620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.999620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.483638 (E_RNA) where: Base-Base interactions energy: -516.383 where: short stacking energy: -208.693 Base-Backbone interact. energy: -1.195 local terms energy: -222.905535 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -700.963677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.963677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.878814 (E_RNA) where: Base-Base interactions energy: -493.197 where: short stacking energy: -210.470 Base-Backbone interact. energy: -0.773 local terms energy: -211.908875 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -693.675735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.675735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.490274 (E_RNA) where: Base-Base interactions energy: -471.308 where: short stacking energy: -192.411 Base-Backbone interact. energy: 0.468 local terms energy: -223.650179 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -654.401633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.401633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.871345 (E_RNA) where: Base-Base interactions energy: -461.827 where: short stacking energy: -185.007 Base-Backbone interact. energy: -0.369 local terms energy: -193.675551 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -580.054678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833886 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -148.959 Base-Backbone interact. energy: 0.872 local terms energy: -182.713695 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 3.779 (S_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: 40 Temperature: 0.900000 Total energy: -859.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.988164 (E_RNA) where: Base-Base interactions energy: -613.254 where: short stacking energy: -244.541 Base-Backbone interact. energy: -1.483 local terms energy: -249.250883 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -830.636193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.424341 (E_RNA) where: Base-Base interactions energy: -582.338 where: short stacking energy: -254.175 Base-Backbone interact. energy: -1.467 local terms energy: -248.619092 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 1.788 (S_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: 40 Temperature: 1.000000 Total energy: -804.468149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.468149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.550559 (E_RNA) where: Base-Base interactions energy: -557.654 where: short stacking energy: -232.939 Base-Backbone interact. energy: -2.034 local terms energy: -245.862856 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -784.983643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.983643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.104732 (E_RNA) where: Base-Base interactions energy: -558.749 where: short stacking energy: -225.397 Base-Backbone interact. energy: 0.247 local terms energy: -232.602865 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -760.894529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.894529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.713818 (E_RNA) where: Base-Base interactions energy: -535.772 where: short stacking energy: -211.481 Base-Backbone interact. energy: -1.924 local terms energy: -226.018001 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -732.394691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.394691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.273005 (E_RNA) where: Base-Base interactions energy: -510.538 where: short stacking energy: -211.398 Base-Backbone interact. energy: 1.040 local terms energy: -234.775723 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -699.472257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.472257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979371 (E_RNA) where: Base-Base interactions energy: -487.084 where: short stacking energy: -199.925 Base-Backbone interact. energy: -0.694 local terms energy: -212.201645 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -645.582593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.582593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.141585 (E_RNA) where: Base-Base interactions energy: -460.485 where: short stacking energy: -194.444 Base-Backbone interact. energy: -0.099 local terms energy: -186.557384 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -583.274399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908191 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.221 local terms energy: -192.184870 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -616.981031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.981031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.384177 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -166.723 Base-Backbone interact. energy: -2.941 local terms energy: -186.388486 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -856.163754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.163754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.111090 (E_RNA) where: Base-Base interactions energy: -600.448 where: short stacking energy: -253.028 Base-Backbone interact. energy: -0.462 local terms energy: -260.201703 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: 4.947 (S_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: 41 Temperature: 0.950000 Total energy: -811.059580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.059580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.322000 (E_RNA) where: Base-Base interactions energy: -559.267 where: short stacking energy: -237.705 Base-Backbone interact. energy: -0.321 local terms energy: -253.733546 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -780.193328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.193328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.997953 (E_RNA) where: Base-Base interactions energy: -522.333 where: short stacking energy: -222.107 Base-Backbone interact. energy: -1.910 local terms energy: -256.754565 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -757.500054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.500054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.358857 (E_RNA) where: Base-Base interactions energy: -556.005 where: short stacking energy: -221.565 Base-Backbone interact. energy: -1.305 local terms energy: -204.049134 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -776.326997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.326997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.208988 (E_RNA) where: Base-Base interactions energy: -541.519 where: short stacking energy: -224.731 Base-Backbone interact. energy: -0.992 local terms energy: -240.698230 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -726.532979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.532979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.240580 (E_RNA) where: Base-Base interactions energy: -516.076 where: short stacking energy: -193.114 Base-Backbone interact. energy: -0.724 local terms energy: -210.440877 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -702.383023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.383023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.744708 (E_RNA) where: Base-Base interactions energy: -494.320 where: short stacking energy: -199.446 Base-Backbone interact. energy: -2.324 local terms energy: -213.101174 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -652.336200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.336200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.066591 (E_RNA) where: Base-Base interactions energy: -452.715 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.231 local terms energy: -200.120258 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -590.205436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849812 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.727 local terms energy: -162.411435 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -615.584516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.584516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.837053 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -167.136 Base-Backbone interact. energy: 0.227 local terms energy: -187.280086 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -838.628420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.628420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.999394 (E_RNA) where: Base-Base interactions energy: -593.523 where: short stacking energy: -239.364 Base-Backbone interact. energy: -1.157 local terms energy: -249.318859 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -840.035720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.035720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.647191 (E_RNA) where: Base-Base interactions energy: -580.237 where: short stacking energy: -241.420 Base-Backbone interact. energy: -2.773 local terms energy: -263.636907 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -802.804198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.804198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.298373 (E_RNA) where: Base-Base interactions energy: -576.570 where: short stacking energy: -221.160 Base-Backbone interact. energy: -1.039 local terms energy: -231.689392 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -779.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.079839 (E_RNA) where: Base-Base interactions energy: -537.911 where: short stacking energy: -222.952 Base-Backbone interact. energy: -0.800 local terms energy: -242.369224 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -774.726481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.726481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.720816 (E_RNA) where: Base-Base interactions energy: -547.262 where: short stacking energy: -222.095 Base-Backbone interact. energy: -1.655 local terms energy: -230.803524 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -746.542956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.542956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.576972 (E_RNA) where: Base-Base interactions energy: -518.116 where: short stacking energy: -195.959 Base-Backbone interact. energy: -2.396 local terms energy: -227.064959 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -709.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.788241 (E_RNA) where: Base-Base interactions energy: -490.822 where: short stacking energy: -207.915 Base-Backbone interact. energy: -1.869 local terms energy: -227.097515 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -673.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.723918 (E_RNA) where: Base-Base interactions energy: -463.976 where: short stacking energy: -190.887 Base-Backbone interact. energy: 2.043 local terms energy: -211.790547 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -607.250309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660589 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.913 local terms energy: -185.040344 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -573.398775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435303 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -140.847 Base-Backbone interact. energy: -1.781 local terms energy: -189.866494 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -841.011802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.011802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.052491 (E_RNA) where: Base-Base interactions energy: -580.188 where: short stacking energy: -244.420 Base-Backbone interact. energy: -1.684 local terms energy: -264.181189 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -835.039484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.039484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.364822 (E_RNA) where: Base-Base interactions energy: -588.736 where: short stacking energy: -247.115 Base-Backbone interact. energy: -2.148 local terms energy: -249.481430 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -815.757323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.757323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.699071 (E_RNA) where: Base-Base interactions energy: -583.069 where: short stacking energy: -230.742 Base-Backbone interact. energy: -1.877 local terms energy: -234.753637 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -770.885919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.885919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.119920 (E_RNA) where: Base-Base interactions energy: -536.870 where: short stacking energy: -225.442 Base-Backbone interact. energy: 0.145 local terms energy: -239.394087 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -736.368982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.368982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.227323 (E_RNA) where: Base-Base interactions energy: -518.786 where: short stacking energy: -200.362 Base-Backbone interact. energy: -0.961 local terms energy: -217.480474 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -721.128331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.750282 (E_RNA) where: Base-Base interactions energy: -505.700 where: short stacking energy: -199.396 Base-Backbone interact. energy: -2.122 local terms energy: -214.928958 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -700.370424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.370424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.172739 (E_RNA) where: Base-Base interactions energy: -488.707 where: short stacking energy: -180.231 Base-Backbone interact. energy: -0.656 local terms energy: -219.809475 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -651.923815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.923815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.294792 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.648 local terms energy: -199.755206 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -643.381835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.381835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.264473 (E_RNA) where: Base-Base interactions energy: -449.686 where: short stacking energy: -180.898 Base-Backbone interact. energy: -0.535 local terms energy: -200.043514 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -590.632692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555909 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.054 local terms energy: -189.700950 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. 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: -859.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.590434 (E_RNA) where: Base-Base interactions energy: -595.782 where: short stacking energy: -246.669 Base-Backbone interact. energy: -3.154 local terms energy: -266.655027 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -830.266671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.266671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.876202 (E_RNA) where: Base-Base interactions energy: -581.241 where: short stacking energy: -231.551 Base-Backbone interact. energy: 3.114 local terms energy: -256.749417 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -785.336425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.336425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.774428 (E_RNA) where: Base-Base interactions energy: -555.842 where: short stacking energy: -216.099 Base-Backbone interact. energy: 0.237 local terms energy: -235.169094 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -814.131390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.131390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.376767 (E_RNA) where: Base-Base interactions energy: -588.205 where: short stacking energy: -217.793 Base-Backbone interact. energy: 2.399 local terms energy: -233.570986 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -759.600986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.600986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.351537 (E_RNA) where: Base-Base interactions energy: -529.607 where: short stacking energy: -215.284 Base-Backbone interact. energy: -1.275 local terms energy: -229.469210 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -705.456745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.456745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.659856 (E_RNA) where: Base-Base interactions energy: -492.305 where: short stacking energy: -204.333 Base-Backbone interact. energy: -0.489 local terms energy: -215.865746 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -698.462336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.462336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.381429 (E_RNA) where: Base-Base interactions energy: -493.001 where: short stacking energy: -202.297 Base-Backbone interact. energy: -1.350 local terms energy: -213.030060 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 8.919 (S_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: 44 Temperature: 1.250000 Total energy: -642.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.320863 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.616 local terms energy: -218.466357 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -658.073154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.073154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.974342 (E_RNA) where: Base-Base interactions energy: -469.319 where: short stacking energy: -190.723 Base-Backbone interact. energy: -1.786 local terms energy: -189.869142 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -554.339702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.339702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.914646 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -160.905 Base-Backbone interact. energy: -1.570 local terms energy: -183.007247 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -856.297705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.297705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.683359 (E_RNA) where: Base-Base interactions energy: -589.595 where: short stacking energy: -254.382 Base-Backbone interact. energy: -0.081 local terms energy: -272.007639 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -835.388965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.388965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.585871 (E_RNA) where: Base-Base interactions energy: -582.343 where: short stacking energy: -243.215 Base-Backbone interact. energy: -1.359 local terms energy: -256.883414 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -800.906008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.906008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.835440 (E_RNA) where: Base-Base interactions energy: -562.770 where: short stacking energy: -224.117 Base-Backbone interact. energy: 1.391 local terms energy: -244.457134 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 4.929 (S_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: 45 Temperature: 1.050000 Total energy: -807.161660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.161660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.161339 (E_RNA) where: Base-Base interactions energy: -578.918 where: short stacking energy: -235.903 Base-Backbone interact. energy: 1.817 local terms energy: -234.060088 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 4.000 (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: 45 Temperature: 1.100000 Total energy: -760.548595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.548595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.261072 (E_RNA) where: Base-Base interactions energy: -516.999 where: short stacking energy: -214.189 Base-Backbone interact. energy: -2.253 local terms energy: -242.009171 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -703.826898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.826898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.991131 (E_RNA) where: Base-Base interactions energy: -494.997 where: short stacking energy: -198.254 Base-Backbone interact. energy: -1.233 local terms energy: -211.760639 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -686.129743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.129743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.640469 (E_RNA) where: Base-Base interactions energy: -493.527 where: short stacking energy: -213.933 Base-Backbone interact. energy: -0.665 local terms energy: -194.448392 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -692.985970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.985970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.775062 (E_RNA) where: Base-Base interactions energy: -475.726 where: short stacking energy: -193.296 Base-Backbone interact. energy: -1.647 local terms energy: -216.402027 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -615.128017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.128017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.562675 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.763 local terms energy: -181.135074 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -589.537643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251867 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -161.272 Base-Backbone interact. energy: 5.418 local terms energy: -189.200427 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -837.559439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.559439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.427381 (E_RNA) where: Base-Base interactions energy: -584.532 where: short stacking energy: -243.433 Base-Backbone interact. energy: -2.220 local terms energy: -255.674961 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -837.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.687524 (E_RNA) where: Base-Base interactions energy: -593.413 where: short stacking energy: -243.794 Base-Backbone interact. energy: -1.485 local terms energy: -249.789868 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -832.391259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.391259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.354509 (E_RNA) where: Base-Base interactions energy: -584.445 where: short stacking energy: -240.287 Base-Backbone interact. energy: -1.016 local terms energy: -252.893155 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -792.866596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.984160 (E_RNA) where: Base-Base interactions energy: -563.389 where: short stacking energy: -221.997 Base-Backbone interact. energy: 3.384 local terms energy: -241.978548 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -726.646820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.646820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.670379 (E_RNA) where: Base-Base interactions energy: -514.345 where: short stacking energy: -198.369 Base-Backbone interact. energy: -2.097 local terms energy: -220.228355 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -743.791465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.791465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.825211 (E_RNA) where: Base-Base interactions energy: -524.238 where: short stacking energy: -205.542 Base-Backbone interact. energy: -0.779 local terms energy: -219.808017 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -695.190943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.190943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.616981 (E_RNA) where: Base-Base interactions energy: -478.412 where: short stacking energy: -207.443 Base-Backbone interact. energy: -1.078 local terms energy: -217.126994 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -645.530059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.530059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.222158 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.887 local terms energy: -197.188641 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -598.535461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050006 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.437 local terms energy: -189.391466 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -590.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826491 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -155.956 Base-Backbone interact. energy: 0.423 local terms energy: -185.985054 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -855.317539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.317539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.225870 (E_RNA) where: Base-Base interactions energy: -606.897 where: short stacking energy: -250.050 Base-Backbone interact. energy: -1.625 local terms energy: -251.703335 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 4.908 (S_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: 47 Temperature: 0.950000 Total energy: -845.122948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.122948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.347260 (E_RNA) where: Base-Base interactions energy: -591.698 where: short stacking energy: -237.347 Base-Backbone interact. energy: -0.252 local terms energy: -258.397587 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -844.320605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.320605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.771016 (E_RNA) where: Base-Base interactions energy: -583.048 where: short stacking energy: -252.810 Base-Backbone interact. energy: -1.416 local terms energy: -265.307312 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -815.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.751954 (E_RNA) where: Base-Base interactions energy: -567.809 where: short stacking energy: -235.845 Base-Backbone interact. energy: -0.218 local terms energy: -253.724404 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -737.590069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.590069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.160469 (E_RNA) where: Base-Base interactions energy: -527.962 where: short stacking energy: -214.684 Base-Backbone interact. energy: -1.591 local terms energy: -216.607648 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -734.259563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.259563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.924158 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -212.422 Base-Backbone interact. energy: -0.685 local terms energy: -229.911617 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -727.333695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.333695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.164432 (E_RNA) where: Base-Base interactions energy: -522.211 where: short stacking energy: -204.371 Base-Backbone interact. energy: 0.499 local terms energy: -206.453052 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -619.428871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.428871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673520 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.099 local terms energy: -197.695093 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -659.701784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.701784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.871844 (E_RNA) where: Base-Base interactions energy: -455.232 where: short stacking energy: -190.481 Base-Backbone interact. energy: 1.556 local terms energy: -207.196424 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -570.297852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976425 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -169.928 Base-Backbone interact. energy: 0.720 local terms energy: -172.648218 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -845.331536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.331536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.826374 (E_RNA) where: Base-Base interactions energy: -609.125 where: short stacking energy: -249.360 Base-Backbone interact. energy: 0.906 local terms energy: -241.607801 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -845.723950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.254017 (E_RNA) where: Base-Base interactions energy: -597.041 where: short stacking energy: -242.186 Base-Backbone interact. energy: -0.912 local terms energy: -253.301489 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -834.427171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.427171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.481135 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -239.433 Base-Backbone interact. energy: -1.306 local terms energy: -256.926093 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -791.111197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.111197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.917873 (E_RNA) where: Base-Base interactions energy: -563.114 where: short stacking energy: -231.741 Base-Backbone interact. energy: -1.670 local terms energy: -231.134454 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -750.398766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.398766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.404896 (E_RNA) where: Base-Base interactions energy: -530.194 where: short stacking energy: -219.911 Base-Backbone interact. energy: 0.534 local terms energy: -221.745053 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -716.947555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.947555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.968585 (E_RNA) where: Base-Base interactions energy: -495.732 where: short stacking energy: -204.538 Base-Backbone interact. energy: -1.942 local terms energy: -227.294949 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -727.317815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.317815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.194466 (E_RNA) where: Base-Base interactions energy: -501.206 where: short stacking energy: -222.781 Base-Backbone interact. energy: -2.907 local terms energy: -224.081375 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -621.138390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.138390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.787473 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -177.259 Base-Backbone interact. energy: -3.385 local terms energy: -196.163963 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -632.667849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.667849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.625585 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.635 local terms energy: -196.635892 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -577.491625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530430 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.155 local terms energy: -181.633158 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -856.712894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.712894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.908624 (E_RNA) where: Base-Base interactions energy: -592.919 where: short stacking energy: -252.714 Base-Backbone interact. energy: -1.473 local terms energy: -267.517361 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -843.711871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.711871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.395391 (E_RNA) where: Base-Base interactions energy: -602.559 where: short stacking energy: -222.929 Base-Backbone interact. energy: 0.858 local terms energy: -246.694368 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -809.747227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.747227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.690232 (E_RNA) where: Base-Base interactions energy: -559.920 where: short stacking energy: -232.892 Base-Backbone interact. energy: 0.326 local terms energy: -258.096113 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -797.806002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.801248 (E_RNA) where: Base-Base interactions energy: -564.209 where: short stacking energy: -234.989 Base-Backbone interact. energy: -0.614 local terms energy: -237.978520 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -762.264941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.264941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.041210 (E_RNA) where: Base-Base interactions energy: -531.244 where: short stacking energy: -213.165 Base-Backbone interact. energy: -0.954 local terms energy: -230.843064 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -758.006735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.006735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.855166 (E_RNA) where: Base-Base interactions energy: -527.066 where: short stacking energy: -223.509 Base-Backbone interact. energy: 0.230 local terms energy: -232.018675 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -698.509854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.509854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.052788 (E_RNA) where: Base-Base interactions energy: -492.121 where: short stacking energy: -199.229 Base-Backbone interact. energy: -1.265 local terms energy: -210.666098 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -666.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.237299 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -181.144 Base-Backbone interact. energy: -1.078 local terms energy: -224.905663 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -636.770136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.770136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.520505 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.468 local terms energy: -196.576145 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 3.750 (S_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: 49 Temperature: 1.350000 Total energy: -603.931474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085125 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -180.529 Base-Backbone interact. energy: -1.524 local terms energy: -184.044216 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -873.664284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.664284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.420514 (E_RNA) where: Base-Base interactions energy: -613.543 where: short stacking energy: -268.780 Base-Backbone interact. energy: -2.528 local terms energy: -263.349313 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: 5.756 (S_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: 50 Temperature: 0.950000 Total energy: -848.094341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.094341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.076809 (E_RNA) where: Base-Base interactions energy: -605.169 where: short stacking energy: -241.269 Base-Backbone interact. energy: -1.063 local terms energy: -246.844781 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 4.982 (S_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: -793.632262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.632262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.710492 (E_RNA) where: Base-Base interactions energy: -560.714 where: short stacking energy: -234.497 Base-Backbone interact. energy: -2.137 local terms energy: -235.859424 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -775.714808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.714808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.924407 (E_RNA) where: Base-Base interactions energy: -540.604 where: short stacking energy: -234.117 Base-Backbone interact. energy: -0.535 local terms energy: -239.785833 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -753.558071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.558071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.582359 (E_RNA) where: Base-Base interactions energy: -519.086 where: short stacking energy: -235.559 Base-Backbone interact. energy: -0.328 local terms energy: -235.168493 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -736.029213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.029213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621048 (E_RNA) where: Base-Base interactions energy: -509.359 where: short stacking energy: -197.390 Base-Backbone interact. energy: -1.475 local terms energy: -225.787461 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -644.548534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.548534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.580945 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -178.076 Base-Backbone interact. energy: -1.353 local terms energy: -201.968386 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -666.233941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.233941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.716116 (E_RNA) where: Base-Base interactions energy: -470.789 where: short stacking energy: -186.636 Base-Backbone interact. energy: -1.640 local terms energy: -198.287600 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -586.671063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029056 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.842 local terms energy: -183.240603 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -571.852838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824853 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -163.494 Base-Backbone interact. energy: -1.405 local terms energy: -166.670437 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -844.320473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.320473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.564849 (E_RNA) where: Base-Base interactions energy: -585.207 where: short stacking energy: -254.849 Base-Backbone interact. energy: -1.061 local terms energy: -262.296114 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -835.751380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.751380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.608664 (E_RNA) where: Base-Base interactions energy: -608.340 where: short stacking energy: -243.055 Base-Backbone interact. energy: -2.416 local terms energy: -229.852774 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -818.926282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.926282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.594480 (E_RNA) where: Base-Base interactions energy: -569.605 where: short stacking energy: -240.027 Base-Backbone interact. energy: -1.129 local terms energy: -253.860783 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -782.086937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.205964 (E_RNA) where: Base-Base interactions energy: -551.421 where: short stacking energy: -231.510 Base-Backbone interact. energy: -1.000 local terms energy: -235.784785 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -743.683879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.683879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.582732 (E_RNA) where: Base-Base interactions energy: -504.988 where: short stacking energy: -209.678 Base-Backbone interact. energy: -1.472 local terms energy: -238.122879 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -742.526483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.526483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.712439 (E_RNA) where: Base-Base interactions energy: -519.306 where: short stacking energy: -208.676 Base-Backbone interact. energy: -1.942 local terms energy: -222.464136 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -667.702725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.702725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.566410 (E_RNA) where: Base-Base interactions energy: -470.708 where: short stacking energy: -182.307 Base-Backbone interact. energy: 0.225 local terms energy: -198.083802 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -653.167572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.167572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.115208 (E_RNA) where: Base-Base interactions energy: -451.516 where: short stacking energy: -178.634 Base-Backbone interact. energy: -2.419 local terms energy: -204.180600 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -613.776603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.481873 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -165.700 Base-Backbone interact. energy: 0.285 local terms energy: -191.570977 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -620.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.629448 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.954 local terms energy: -197.224248 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -854.891418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.891418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.763251 (E_RNA) where: Base-Base interactions energy: -620.471 where: short stacking energy: -239.742 Base-Backbone interact. energy: -0.171 local terms energy: -239.120861 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 4.872 (S_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: -834.621791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.621791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.958974 (E_RNA) where: Base-Base interactions energy: -578.357 where: short stacking energy: -248.551 Base-Backbone interact. energy: -0.543 local terms energy: -260.058590 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -814.113504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.113504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.966716 (E_RNA) where: Base-Base interactions energy: -572.573 where: short stacking energy: -240.525 Base-Backbone interact. energy: -0.217 local terms energy: -246.175861 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 4.853 (S_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: 52 Temperature: 1.050000 Total energy: -783.186604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.186604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.994932 (E_RNA) where: Base-Base interactions energy: -547.892 where: short stacking energy: -220.061 Base-Backbone interact. energy: -0.725 local terms energy: -241.378145 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. 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: -745.490551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.490551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.596717 (E_RNA) where: Base-Base interactions energy: -514.090 where: short stacking energy: -209.529 Base-Backbone interact. energy: -0.002 local terms energy: -232.504337 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -735.554333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.554333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.388587 (E_RNA) where: Base-Base interactions energy: -500.306 where: short stacking energy: -213.758 Base-Backbone interact. energy: 2.742 local terms energy: -240.824575 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -659.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.621861 (E_RNA) where: Base-Base interactions energy: -474.130 where: short stacking energy: -190.426 Base-Backbone interact. energy: 2.806 local terms energy: -192.297441 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -663.407577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.407577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.234713 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -163.038 Base-Backbone interact. energy: 0.901 local terms energy: -229.172517 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -643.802650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.802650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.536496 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -173.471 Base-Backbone interact. energy: -1.184 local terms energy: -202.352093 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -556.752089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193030 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -157.722 Base-Backbone interact. energy: 1.561 local terms energy: -169.690496 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -854.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.823994 (E_RNA) where: Base-Base interactions energy: -597.770 where: short stacking energy: -254.310 Base-Backbone interact. energy: -1.472 local terms energy: -260.581875 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: 4.855 (S_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: -838.060314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.060314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.651613 (E_RNA) where: Base-Base interactions energy: -600.733 where: short stacking energy: -240.707 Base-Backbone interact. energy: -1.753 local terms energy: -242.165177 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -811.971004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.971004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.131310 (E_RNA) where: Base-Base interactions energy: -569.703 where: short stacking energy: -225.461 Base-Backbone interact. energy: -0.653 local terms energy: -246.775386 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -788.131464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.131464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.971625 (E_RNA) where: Base-Base interactions energy: -547.819 where: short stacking energy: -230.326 Base-Backbone interact. energy: -2.355 local terms energy: -243.797084 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. 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: -765.822714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.822714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.402335 (E_RNA) where: Base-Base interactions energy: -529.516 where: short stacking energy: -221.078 Base-Backbone interact. energy: 0.151 local terms energy: -237.037877 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -744.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.957178 (E_RNA) where: Base-Base interactions energy: -535.837 where: short stacking energy: -212.480 Base-Backbone interact. energy: 0.896 local terms energy: -212.016291 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -668.130749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.130749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.243665 (E_RNA) where: Base-Base interactions energy: -477.052 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.531 local terms energy: -196.660095 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -655.891839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.891839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.521876 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -174.709 Base-Backbone interact. energy: -1.819 local terms energy: -191.186475 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -633.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.515805 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -173.137 Base-Backbone interact. energy: -2.044 local terms energy: -195.987307 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -570.490867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787638 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -152.530 Base-Backbone interact. energy: -2.445 local terms energy: -188.296904 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -846.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.903372 (E_RNA) where: Base-Base interactions energy: -612.572 where: short stacking energy: -245.310 Base-Backbone interact. energy: 0.654 local terms energy: -239.985983 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -834.037411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.037411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.686262 (E_RNA) where: Base-Base interactions energy: -591.991 where: short stacking energy: -250.775 Base-Backbone interact. energy: -0.495 local terms energy: -247.200294 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -802.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.932256 (E_RNA) where: Base-Base interactions energy: -560.170 where: short stacking energy: -247.788 Base-Backbone interact. energy: -1.121 local terms energy: -246.641208 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -68.099 Dist. restrs. and SS energy: 5.637 (S_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: 54 Temperature: 1.050000 Total energy: -795.643864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.643864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.102176 (E_RNA) where: Base-Base interactions energy: -564.005 where: short stacking energy: -223.094 Base-Backbone interact. energy: 1.490 local terms energy: -238.586869 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -759.085580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.085580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.469340 (E_RNA) where: Base-Base interactions energy: -529.263 where: short stacking energy: -227.119 Base-Backbone interact. energy: 0.454 local terms energy: -233.660815 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -727.972507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.972507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.579842 (E_RNA) where: Base-Base interactions energy: -519.687 where: short stacking energy: -213.254 Base-Backbone interact. energy: -0.492 local terms energy: -208.400850 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -691.812180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.812180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.976206 (E_RNA) where: Base-Base interactions energy: -486.859 where: short stacking energy: -181.889 Base-Backbone interact. energy: -0.854 local terms energy: -208.263978 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -644.866933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.866933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.847806 (E_RNA) where: Base-Base interactions energy: -445.577 where: short stacking energy: -190.291 Base-Backbone interact. energy: 0.724 local terms energy: -201.994943 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -602.490917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968754 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -159.673 Base-Backbone interact. energy: 1.326 local terms energy: -192.631024 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -607.955556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.955556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.560641 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.939 local terms energy: -177.629847 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -863.160733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.160733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.218057 (E_RNA) where: Base-Base interactions energy: -605.976 where: short stacking energy: -252.263 Base-Backbone interact. energy: 2.180 local terms energy: -264.422228 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -848.019903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.019903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.401603 (E_RNA) where: Base-Base interactions energy: -586.680 where: short stacking energy: -244.888 Base-Backbone interact. energy: -1.832 local terms energy: -263.889868 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -838.363422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.363422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.836664 (E_RNA) where: Base-Base interactions energy: -589.696 where: short stacking energy: -241.212 Base-Backbone interact. energy: -2.265 local terms energy: -251.874885 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -792.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.704223 (E_RNA) where: Base-Base interactions energy: -551.479 where: short stacking energy: -228.045 Base-Backbone interact. energy: -0.252 local terms energy: -245.973809 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -748.294346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.294346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.303580 (E_RNA) where: Base-Base interactions energy: -529.729 where: short stacking energy: -220.899 Base-Backbone interact. energy: 0.443 local terms energy: -223.017249 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -740.584180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.584180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.636370 (E_RNA) where: Base-Base interactions energy: -527.128 where: short stacking energy: -221.881 Base-Backbone interact. energy: -0.525 local terms energy: -213.984187 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -666.499642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.499642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.878878 (E_RNA) where: Base-Base interactions energy: -462.504 where: short stacking energy: -181.130 Base-Backbone interact. energy: -0.706 local terms energy: -210.668976 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -611.267657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.267657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344911 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -177.423 Base-Backbone interact. energy: 2.873 local terms energy: -189.893959 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -627.267732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.267732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.762444 (E_RNA) where: Base-Base interactions energy: -454.814 where: short stacking energy: -180.563 Base-Backbone interact. energy: 4.173 local terms energy: -178.122156 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -596.224746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487397 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -163.279 Base-Backbone interact. energy: -2.346 local terms energy: -193.708348 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -846.709351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.709351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.196036 (E_RNA) where: Base-Base interactions energy: -586.647 where: short stacking energy: -241.047 Base-Backbone interact. energy: -5.424 local terms energy: -260.124834 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -850.225890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.225890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.194601 (E_RNA) where: Base-Base interactions energy: -607.301 where: short stacking energy: -246.248 Base-Backbone interact. energy: 0.354 local terms energy: -248.247607 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: 4.969 (S_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: -828.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.360335 (E_RNA) where: Base-Base interactions energy: -570.575 where: short stacking energy: -238.388 Base-Backbone interact. energy: -4.025 local terms energy: -258.760627 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -814.116279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.116279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.748613 (E_RNA) where: Base-Base interactions energy: -567.733 where: short stacking energy: -233.454 Base-Backbone interact. energy: -1.919 local terms energy: -251.096881 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -751.540310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.540310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.006711 (E_RNA) where: Base-Base interactions energy: -510.041 where: short stacking energy: -217.366 Base-Backbone interact. energy: -0.199 local terms energy: -242.767136 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -766.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.599665 (E_RNA) where: Base-Base interactions energy: -539.072 where: short stacking energy: -228.074 Base-Backbone interact. energy: 0.654 local terms energy: -235.181744 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -717.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.370770 (E_RNA) where: Base-Base interactions energy: -513.480 where: short stacking energy: -202.603 Base-Backbone interact. energy: -1.231 local terms energy: -212.660210 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 9.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -646.610594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.610594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.567074 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -177.872 Base-Backbone interact. energy: -1.070 local terms energy: -201.288113 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 3.956 (S_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: 56 Temperature: 1.300000 Total energy: -656.994128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.994128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.632033 (E_RNA) where: Base-Base interactions energy: -448.983 where: short stacking energy: -196.908 Base-Backbone interact. energy: -1.087 local terms energy: -208.562512 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -614.812882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.362010 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -174.682 Base-Backbone interact. energy: 0.245 local terms energy: -191.077577 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -862.688147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.688147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.277832 (E_RNA) where: Base-Base interactions energy: -602.702 where: short stacking energy: -251.773 Base-Backbone interact. energy: -4.137 local terms energy: -260.438344 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -847.735540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.735540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.379830 (E_RNA) where: Base-Base interactions energy: -601.559 where: short stacking energy: -254.254 Base-Backbone interact. energy: -1.584 local terms energy: -249.236706 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -794.507422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.507422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.544849 (E_RNA) where: Base-Base interactions energy: -550.382 where: short stacking energy: -228.492 Base-Backbone interact. energy: -1.369 local terms energy: -247.793858 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -782.741740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.741740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.601118 (E_RNA) where: Base-Base interactions energy: -556.831 where: short stacking energy: -221.419 Base-Backbone interact. energy: -1.621 local terms energy: -231.149620 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -754.115610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.115610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.063957 (E_RNA) where: Base-Base interactions energy: -531.347 where: short stacking energy: -219.889 Base-Backbone interact. energy: -1.188 local terms energy: -222.528589 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -757.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.054730 (E_RNA) where: Base-Base interactions energy: -527.937 where: short stacking energy: -217.851 Base-Backbone interact. energy: -0.309 local terms energy: -236.808248 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -710.139856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.139856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.054772 (E_RNA) where: Base-Base interactions energy: -495.893 where: short stacking energy: -199.365 Base-Backbone interact. energy: 0.475 local terms energy: -221.637440 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 6.915 (S_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: 57 Temperature: 1.250000 Total energy: -682.462477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.462477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.716329 (E_RNA) where: Base-Base interactions energy: -466.453 where: short stacking energy: -193.150 Base-Backbone interact. energy: -0.483 local terms energy: -217.780011 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -629.537533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.537533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.863792 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -180.147 Base-Backbone interact. energy: -0.016 local terms energy: -194.536049 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -620.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.871967 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.202 local terms energy: -212.435696 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 12.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -837.640746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.640746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.160552 (E_RNA) where: Base-Base interactions energy: -590.571 where: short stacking energy: -254.036 Base-Backbone interact. energy: -0.712 local terms energy: -252.877187 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -840.059889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.059889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.646892 (E_RNA) where: Base-Base interactions energy: -586.987 where: short stacking energy: -236.874 Base-Backbone interact. energy: 0.990 local terms energy: -257.650521 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -803.944118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.944118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.038955 (E_RNA) where: Base-Base interactions energy: -564.983 where: short stacking energy: -218.378 Base-Backbone interact. energy: -1.260 local terms energy: -243.795955 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -794.058202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.058202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.422293 (E_RNA) where: Base-Base interactions energy: -556.829 where: short stacking energy: -235.354 Base-Backbone interact. energy: 0.693 local terms energy: -242.286885 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -752.155281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.155281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.343898 (E_RNA) where: Base-Base interactions energy: -524.301 where: short stacking energy: -221.482 Base-Backbone interact. energy: -2.008 local terms energy: -234.035115 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -730.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.851469 (E_RNA) where: Base-Base interactions energy: -507.300 where: short stacking energy: -200.570 Base-Backbone interact. energy: -0.391 local terms energy: -223.160685 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -661.451928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.451928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.599896 (E_RNA) where: Base-Base interactions energy: -462.990 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.462 local terms energy: -200.148400 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -679.421228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.421228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.561000 (E_RNA) where: Base-Base interactions energy: -478.160 where: short stacking energy: -203.291 Base-Backbone interact. energy: -1.099 local terms energy: -207.301787 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -602.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408646 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -155.083 Base-Backbone interact. energy: -1.130 local terms energy: -188.579142 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -575.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.433870 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -158.633 Base-Backbone interact. energy: 1.217 local terms energy: -171.307640 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.885 (S_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: 59 Temperature: 0.900000 Total energy: -843.239453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.239453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.720746 (E_RNA) where: Base-Base interactions energy: -596.739 where: short stacking energy: -243.699 Base-Backbone interact. energy: -0.280 local terms energy: -251.701752 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -829.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.984967 (E_RNA) where: Base-Base interactions energy: -584.014 where: short stacking energy: -239.532 Base-Backbone interact. energy: -3.657 local terms energy: -248.314756 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -838.495463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.495463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.129296 (E_RNA) where: Base-Base interactions energy: -592.602 where: short stacking energy: -229.209 Base-Backbone interact. energy: 0.934 local terms energy: -251.460707 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -806.711235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.711235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.530424 (E_RNA) where: Base-Base interactions energy: -565.785 where: short stacking energy: -234.710 Base-Backbone interact. energy: -1.472 local terms energy: -245.273822 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -64.891 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -760.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.107469 (E_RNA) where: Base-Base interactions energy: -526.425 where: short stacking energy: -205.016 Base-Backbone interact. energy: -1.518 local terms energy: -236.164385 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -750.330613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.330613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.045042 (E_RNA) where: Base-Base interactions energy: -527.832 where: short stacking energy: -225.300 Base-Backbone interact. energy: -1.973 local terms energy: -221.239829 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -660.126514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.126514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.856567 (E_RNA) where: Base-Base interactions energy: -462.563 where: short stacking energy: -197.101 Base-Backbone interact. energy: -1.181 local terms energy: -201.112553 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -688.841688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.841688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.792308 (E_RNA) where: Base-Base interactions energy: -502.774 where: short stacking energy: -192.570 Base-Backbone interact. energy: -1.236 local terms energy: -195.782580 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -627.444613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.444613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.497957 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -187.559 Base-Backbone interact. energy: -0.681 local terms energy: -203.438412 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -601.524303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063846 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.145 local terms energy: -191.774098 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -861.648384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.648384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.602913 (E_RNA) where: Base-Base interactions energy: -600.380 where: short stacking energy: -244.633 Base-Backbone interact. energy: -0.907 local terms energy: -266.316336 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 5.955 (S_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: -808.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.076152 (E_RNA) where: Base-Base interactions energy: -558.732 where: short stacking energy: -227.364 Base-Backbone interact. energy: 0.624 local terms energy: -255.968456 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -802.672988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.672988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.330765 (E_RNA) where: Base-Base interactions energy: -555.201 where: short stacking energy: -239.655 Base-Backbone interact. energy: -1.257 local terms energy: -250.872477 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -807.526825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.526825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.561310 (E_RNA) where: Base-Base interactions energy: -580.905 where: short stacking energy: -227.404 Base-Backbone interact. energy: -1.864 local terms energy: -230.791708 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -769.174368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.174368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.794374 (E_RNA) where: Base-Base interactions energy: -556.061 where: short stacking energy: -221.459 Base-Backbone interact. energy: -1.231 local terms energy: -214.501831 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -755.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.494939 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -220.390 Base-Backbone interact. energy: -1.042 local terms energy: -224.589647 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -670.872209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.872209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.420438 (E_RNA) where: Base-Base interactions energy: -463.207 where: short stacking energy: -187.185 Base-Backbone interact. energy: 0.007 local terms energy: -210.220074 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -648.175570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.175570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.629347 (E_RNA) where: Base-Base interactions energy: -462.439 where: short stacking energy: -169.429 Base-Backbone interact. energy: -1.960 local terms energy: -192.230037 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -611.512022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.200648 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -175.206 Base-Backbone interact. energy: -1.524 local terms energy: -170.947368 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -607.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098345 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -171.819 Base-Backbone interact. energy: -2.654 local terms energy: -189.637079 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -860.852473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.852473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.357391 (E_RNA) where: Base-Base interactions energy: -607.706 where: short stacking energy: -235.669 Base-Backbone interact. energy: -1.994 local terms energy: -257.657369 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -823.644276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.644276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.894024 (E_RNA) where: Base-Base interactions energy: -568.658 where: short stacking energy: -235.500 Base-Backbone interact. energy: -1.243 local terms energy: -258.992948 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -789.994043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.994043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.935181 (E_RNA) where: Base-Base interactions energy: -566.930 where: short stacking energy: -232.724 Base-Backbone interact. energy: -2.293 local terms energy: -226.711969 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -798.306825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.306825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.213660 (E_RNA) where: Base-Base interactions energy: -554.685 where: short stacking energy: -227.837 Base-Backbone interact. energy: -1.059 local terms energy: -246.469628 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -771.146394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.146394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.628399 (E_RNA) where: Base-Base interactions energy: -542.027 where: short stacking energy: -221.965 Base-Backbone interact. energy: -0.330 local terms energy: -234.272112 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -736.738612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.738612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.846499 (E_RNA) where: Base-Base interactions energy: -513.223 where: short stacking energy: -204.373 Base-Backbone interact. energy: -2.008 local terms energy: -223.615107 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -661.554957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.554957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.318811 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -180.112 Base-Backbone interact. energy: 0.020 local terms energy: -196.858983 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -628.758727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.758727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.808638 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -175.929 Base-Backbone interact. energy: -1.012 local terms energy: -194.813174 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -651.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.374771 (E_RNA) where: Base-Base interactions energy: -449.675 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.553 local terms energy: -211.146650 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 10.200 (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: 61 Temperature: 1.350000 Total energy: -580.632516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894929 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.910 local terms energy: -189.231299 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -864.820179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.820179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.240281 (E_RNA) where: Base-Base interactions energy: -616.515 where: short stacking energy: -251.714 Base-Backbone interact. energy: -1.965 local terms energy: -251.760048 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -836.846504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.846504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.070114 (E_RNA) where: Base-Base interactions energy: -571.928 where: short stacking energy: -240.976 Base-Backbone interact. energy: -3.439 local terms energy: -266.703184 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -76.734 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -790.954519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.954519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.054439 (E_RNA) where: Base-Base interactions energy: -544.447 where: short stacking energy: -224.356 Base-Backbone interact. energy: 0.464 local terms energy: -252.071235 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -803.344557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.344557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.550835 (E_RNA) where: Base-Base interactions energy: -558.937 where: short stacking energy: -223.204 Base-Backbone interact. energy: -2.144 local terms energy: -250.469583 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -779.694565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.694565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.390732 (E_RNA) where: Base-Base interactions energy: -550.647 where: short stacking energy: -209.510 Base-Backbone interact. energy: -0.577 local terms energy: -234.166349 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 5.696 (S_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: 62 Temperature: 1.150000 Total energy: -717.234924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.234924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.767055 (E_RNA) where: Base-Base interactions energy: -490.342 where: short stacking energy: -199.526 Base-Backbone interact. energy: -3.514 local terms energy: -223.911172 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -678.102454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.102454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.922703 (E_RNA) where: Base-Base interactions energy: -457.707 where: short stacking energy: -204.074 Base-Backbone interact. energy: 0.795 local terms energy: -222.011253 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -652.412424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.412424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.219365 (E_RNA) where: Base-Base interactions energy: -442.486 where: short stacking energy: -175.715 Base-Backbone interact. energy: 0.594 local terms energy: -214.327115 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. 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: -653.098970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.982935 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -185.904 Base-Backbone interact. energy: 1.110 local terms energy: -202.289024 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -576.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122598 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.682 local terms energy: -182.337603 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -865.174078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.174078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.020540 (E_RNA) where: Base-Base interactions energy: -607.322 where: short stacking energy: -241.719 Base-Backbone interact. energy: -1.225 local terms energy: -263.472945 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -821.057130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.882116 (E_RNA) where: Base-Base interactions energy: -554.783 where: short stacking energy: -238.767 Base-Backbone interact. energy: -2.970 local terms energy: -268.128688 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -778.000621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.000621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.575530 (E_RNA) where: Base-Base interactions energy: -539.952 where: short stacking energy: -228.134 Base-Backbone interact. energy: 0.791 local terms energy: -243.414545 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -798.029737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.029737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.355906 (E_RNA) where: Base-Base interactions energy: -576.993 where: short stacking energy: -222.293 Base-Backbone interact. energy: -0.740 local terms energy: -226.622602 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -772.606181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.606181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.756897 (E_RNA) where: Base-Base interactions energy: -543.690 where: short stacking energy: -224.444 Base-Backbone interact. energy: -1.316 local terms energy: -233.751480 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -732.032258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.032258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.809907 (E_RNA) where: Base-Base interactions energy: -505.267 where: short stacking energy: -214.494 Base-Backbone interact. energy: -0.794 local terms energy: -226.748865 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -669.011490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.011490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.539906 (E_RNA) where: Base-Base interactions energy: -456.119 where: short stacking energy: -180.385 Base-Backbone interact. energy: -0.531 local terms energy: -212.890447 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -684.138503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.138503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.892837 (E_RNA) where: Base-Base interactions energy: -496.858 where: short stacking energy: -189.628 Base-Backbone interact. energy: -1.336 local terms energy: -192.699245 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -621.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.674483 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -181.282 Base-Backbone interact. energy: -3.216 local terms energy: -192.058277 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -610.320746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466710 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -180.293 Base-Backbone interact. energy: -1.861 local terms energy: -187.935304 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -858.531094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.531094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.470108 (E_RNA) where: Base-Base interactions energy: -607.710 where: short stacking energy: -244.034 Base-Backbone interact. energy: -2.557 local terms energy: -254.203330 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 5.939 (S_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: -829.399102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.399102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.536824 (E_RNA) where: Base-Base interactions energy: -569.520 where: short stacking energy: -241.413 Base-Backbone interact. energy: -1.942 local terms energy: -264.074374 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -819.990624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.990624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.178077 (E_RNA) where: Base-Base interactions energy: -577.440 where: short stacking energy: -220.982 Base-Backbone interact. energy: -0.141 local terms energy: -246.597469 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -66.503 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -778.365855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.365855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.972430 (E_RNA) where: Base-Base interactions energy: -545.703 where: short stacking energy: -221.685 Base-Backbone interact. energy: -0.908 local terms energy: -237.362097 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -768.753726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.753726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.278569 (E_RNA) where: Base-Base interactions energy: -549.938 where: short stacking energy: -223.181 Base-Backbone interact. energy: 0.537 local terms energy: -224.877330 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -731.155457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.155457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.734726 (E_RNA) where: Base-Base interactions energy: -517.786 where: short stacking energy: -209.482 Base-Backbone interact. energy: 0.424 local terms energy: -214.373066 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -699.204692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.204692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.912407 (E_RNA) where: Base-Base interactions energy: -490.219 where: short stacking energy: -199.512 Base-Backbone interact. energy: -1.155 local terms energy: -211.538029 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -650.648887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.648887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.935788 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.274 local terms energy: -187.903132 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -625.936768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.936768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.817396 (E_RNA) where: Base-Base interactions energy: -443.663 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.505 local terms energy: -182.649968 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -615.118940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.118940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.397471 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -169.605 Base-Backbone interact. energy: 1.746 local terms energy: -197.451167 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -865.094740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.094740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.377102 (E_RNA) where: Base-Base interactions energy: -608.716 where: short stacking energy: -231.286 Base-Backbone interact. energy: -1.223 local terms energy: -261.437727 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -857.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.697179 (E_RNA) where: Base-Base interactions energy: -604.977 where: short stacking energy: -240.398 Base-Backbone interact. energy: 2.706 local terms energy: -260.426735 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -816.501650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.501650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.422091 (E_RNA) where: Base-Base interactions energy: -567.560 where: short stacking energy: -240.901 Base-Backbone interact. energy: -1.353 local terms energy: -253.509065 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -758.276148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.276148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.748705 (E_RNA) where: Base-Base interactions energy: -533.151 where: short stacking energy: -214.087 Base-Backbone interact. energy: 0.402 local terms energy: -229.999876 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -766.947719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.947719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.716112 (E_RNA) where: Base-Base interactions energy: -534.672 where: short stacking energy: -212.830 Base-Backbone interact. energy: -0.969 local terms energy: -236.075231 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -733.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.364053 (E_RNA) where: Base-Base interactions energy: -494.153 where: short stacking energy: -201.381 Base-Backbone interact. energy: -2.173 local terms energy: -238.037497 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -731.472449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.472449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.999007 (E_RNA) where: Base-Base interactions energy: -493.063 where: short stacking energy: -198.462 Base-Backbone interact. energy: -3.634 local terms energy: -239.301962 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -682.146409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.146409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.280961 (E_RNA) where: Base-Base interactions energy: -474.732 where: short stacking energy: -193.391 Base-Backbone interact. energy: -0.167 local terms energy: -211.382048 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -632.298857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.298857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.983758 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -179.276 Base-Backbone interact. energy: 3.624 local terms energy: -201.135423 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -593.760244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182597 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.714 local terms energy: -187.540072 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -877.702538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.702538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.147983 (E_RNA) where: Base-Base interactions energy: -619.453 where: short stacking energy: -240.791 Base-Backbone interact. energy: 0.211 local terms energy: -263.906639 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -848.344630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.344630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.110996 (E_RNA) where: Base-Base interactions energy: -600.048 where: short stacking energy: -237.786 Base-Backbone interact. energy: -0.822 local terms energy: -253.241532 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -818.568683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.568683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.960527 (E_RNA) where: Base-Base interactions energy: -572.052 where: short stacking energy: -240.009 Base-Backbone interact. energy: -1.721 local terms energy: -250.187513 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -765.227502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.227502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.542602 (E_RNA) where: Base-Base interactions energy: -525.772 where: short stacking energy: -231.060 Base-Backbone interact. energy: -1.623 local terms energy: -243.147246 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -730.527605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.527605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.784635 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -206.072 Base-Backbone interact. energy: -0.944 local terms energy: -218.752801 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -758.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.391404 (E_RNA) where: Base-Base interactions energy: -524.652 where: short stacking energy: -203.983 Base-Backbone interact. energy: -0.768 local terms energy: -234.971529 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -692.637115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.637115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.533009 (E_RNA) where: Base-Base interactions energy: -501.331 where: short stacking energy: -183.848 Base-Backbone interact. energy: -0.345 local terms energy: -193.857128 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -679.319873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.319873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.098559 (E_RNA) where: Base-Base interactions energy: -466.258 where: short stacking energy: -187.156 Base-Backbone interact. energy: -0.020 local terms energy: -218.819922 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -633.864501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.864501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.377943 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -174.830 Base-Backbone interact. energy: -1.703 local terms energy: -191.395466 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -590.142300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269186 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -165.656 Base-Backbone interact. energy: 1.595 local terms energy: -187.418831 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -876.639519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.587539 (E_RNA) where: Base-Base interactions energy: -627.350 where: short stacking energy: -226.724 Base-Backbone interact. energy: -2.132 local terms energy: -253.105316 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -854.211758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.211758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.976332 (E_RNA) where: Base-Base interactions energy: -602.423 where: short stacking energy: -253.163 Base-Backbone interact. energy: -1.707 local terms energy: -255.846412 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: 5.765 (S_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: 67 Temperature: 1.000000 Total energy: -799.936235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.936235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.980535 (E_RNA) where: Base-Base interactions energy: -554.665 where: short stacking energy: -237.906 Base-Backbone interact. energy: -0.158 local terms energy: -250.157335 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -760.719305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.719305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.813178 (E_RNA) where: Base-Base interactions energy: -530.542 where: short stacking energy: -230.317 Base-Backbone interact. energy: -0.291 local terms energy: -236.979472 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -745.515456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.515456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.366055 (E_RNA) where: Base-Base interactions energy: -538.436 where: short stacking energy: -206.846 Base-Backbone interact. energy: 0.180 local terms energy: -208.110105 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -740.505238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.505238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.292761 (E_RNA) where: Base-Base interactions energy: -524.256 where: short stacking energy: -207.747 Base-Backbone interact. energy: -1.786 local terms energy: -215.250661 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -763.615404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.615404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.260224 (E_RNA) where: Base-Base interactions energy: -540.437 where: short stacking energy: -215.379 Base-Backbone interact. energy: -1.635 local terms energy: -225.188428 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -686.648647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.401681 (E_RNA) where: Base-Base interactions energy: -482.605 where: short stacking energy: -209.324 Base-Backbone interact. energy: -0.234 local terms energy: -210.563217 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -639.607162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.607162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.456842 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -179.747 Base-Backbone interact. energy: -1.173 local terms energy: -194.759971 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -586.453880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231215 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.477 local terms energy: -182.267334 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. 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: -868.930877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.930877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.450793 (E_RNA) where: Base-Base interactions energy: -620.191 where: short stacking energy: -242.441 Base-Backbone interact. energy: -0.970 local terms energy: -253.290339 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -67.524 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -858.924223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.924223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.718590 (E_RNA) where: Base-Base interactions energy: -623.655 where: short stacking energy: -231.389 Base-Backbone interact. energy: -1.195 local terms energy: -239.868961 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 5.794 (S_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: 68 Temperature: 1.000000 Total energy: -816.698474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.698474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.918604 (E_RNA) where: Base-Base interactions energy: -571.651 where: short stacking energy: -223.316 Base-Backbone interact. energy: -1.550 local terms energy: -248.717588 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -770.049342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.049342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.806066 (E_RNA) where: Base-Base interactions energy: -558.257 where: short stacking energy: -242.089 Base-Backbone interact. energy: -0.536 local terms energy: -216.012993 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -741.092812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.092812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.316190 (E_RNA) where: Base-Base interactions energy: -522.877 where: short stacking energy: -207.674 Base-Backbone interact. energy: -1.423 local terms energy: -218.016432 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -705.244529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.244529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.000584 (E_RNA) where: Base-Base interactions energy: -490.336 where: short stacking energy: -183.196 Base-Backbone interact. energy: -3.205 local terms energy: -212.459408 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -715.188753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.188753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.884119 (E_RNA) where: Base-Base interactions energy: -497.645 where: short stacking energy: -203.042 Base-Backbone interact. energy: -0.676 local terms energy: -220.563699 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -655.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.714709 (E_RNA) where: Base-Base interactions energy: -455.941 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.929 local terms energy: -200.844543 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -620.063989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.063989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.688814 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -178.586 Base-Backbone interact. energy: -1.030 local terms energy: -183.314104 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -582.057252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045952 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -170.684 Base-Backbone interact. energy: 1.832 local terms energy: -180.447668 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -868.271292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.271292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.507598 (E_RNA) where: Base-Base interactions energy: -618.438 where: short stacking energy: -235.651 Base-Backbone interact. energy: 0.891 local terms energy: -256.960957 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -842.861235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.861235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.051637 (E_RNA) where: Base-Base interactions energy: -591.390 where: short stacking energy: -231.060 Base-Backbone interact. energy: 0.507 local terms energy: -258.168397 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -807.602045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.602045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.068392 (E_RNA) where: Base-Base interactions energy: -567.962 where: short stacking energy: -229.110 Base-Backbone interact. energy: -1.980 local terms energy: -243.125984 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -781.914182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.914182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.639643 (E_RNA) where: Base-Base interactions energy: -551.524 where: short stacking energy: -227.984 Base-Backbone interact. energy: -1.084 local terms energy: -235.031427 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -749.765085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.765085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.710710 (E_RNA) where: Base-Base interactions energy: -520.758 where: short stacking energy: -217.454 Base-Backbone interact. energy: -2.088 local terms energy: -228.864855 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -724.529902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.529902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.705024 (E_RNA) where: Base-Base interactions energy: -518.606 where: short stacking energy: -192.343 Base-Backbone interact. energy: -1.103 local terms energy: -206.995879 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 2.175 (S_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: 69 Temperature: 1.200000 Total energy: -726.802047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.802047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.236056 (E_RNA) where: Base-Base interactions energy: -505.459 where: short stacking energy: -210.691 Base-Backbone interact. energy: -0.161 local terms energy: -223.615833 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -670.929706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.929706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.490250 (E_RNA) where: Base-Base interactions energy: -466.595 where: short stacking energy: -183.510 Base-Backbone interact. energy: 1.511 local terms energy: -206.406533 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -602.220166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673598 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -178.336 Base-Backbone interact. energy: -0.063 local terms energy: -182.162079 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -574.777699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379483 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.469 local terms energy: -163.039362 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -863.196546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.196546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.857061 (E_RNA) where: Base-Base interactions energy: -608.159 where: short stacking energy: -229.229 Base-Backbone interact. energy: -0.432 local terms energy: -260.265701 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -858.463523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.463523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.363498 (E_RNA) where: Base-Base interactions energy: -617.460 where: short stacking energy: -243.787 Base-Backbone interact. energy: 0.036 local terms energy: -246.938816 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -817.708492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.708492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.648560 (E_RNA) where: Base-Base interactions energy: -566.519 where: short stacking energy: -233.814 Base-Backbone interact. energy: -1.601 local terms energy: -254.528193 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -771.849245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.849245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.569876 (E_RNA) where: Base-Base interactions energy: -537.419 where: short stacking energy: -212.082 Base-Backbone interact. energy: -0.524 local terms energy: -239.626351 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -772.532399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.532399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.519697 (E_RNA) where: Base-Base interactions energy: -529.973 where: short stacking energy: -212.222 Base-Backbone interact. energy: -1.516 local terms energy: -243.030852 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -753.048192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.048192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.650055 (E_RNA) where: Base-Base interactions energy: -515.226 where: short stacking energy: -196.088 Base-Backbone interact. energy: -0.384 local terms energy: -238.040517 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -712.989692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.989692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.360704 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -207.332 Base-Backbone interact. energy: -1.673 local terms energy: -207.282603 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -668.041425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.041425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.275360 (E_RNA) where: Base-Base interactions energy: -450.616 where: short stacking energy: -197.571 Base-Backbone interact. energy: -0.569 local terms energy: -218.089995 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -617.961213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.961213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.204035 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -176.155 Base-Backbone interact. energy: -0.652 local terms energy: -195.002775 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -582.947793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045846 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.826 local terms energy: -188.906720 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -864.922504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.922504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.220777 (E_RNA) where: Base-Base interactions energy: -608.621 where: short stacking energy: -251.747 Base-Backbone interact. energy: -0.788 local terms energy: -261.812145 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -843.663374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.663374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.557763 (E_RNA) where: Base-Base interactions energy: -581.178 where: short stacking energy: -260.080 Base-Backbone interact. energy: -2.310 local terms energy: -266.070025 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -839.499940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.499940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.364044 (E_RNA) where: Base-Base interactions energy: -593.916 where: short stacking energy: -243.864 Base-Backbone interact. energy: -0.756 local terms energy: -250.692287 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 5.864 (S_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: 71 Temperature: 1.050000 Total energy: -785.097870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.097870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.606794 (E_RNA) where: Base-Base interactions energy: -544.458 where: short stacking energy: -225.545 Base-Backbone interact. energy: -1.331 local terms energy: -244.817180 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -755.806264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.806264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.731008 (E_RNA) where: Base-Base interactions energy: -541.000 where: short stacking energy: -230.570 Base-Backbone interact. energy: -1.071 local terms energy: -215.660488 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -713.474911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.474911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.343478 (E_RNA) where: Base-Base interactions energy: -511.233 where: short stacking energy: -192.269 Base-Backbone interact. energy: 0.928 local terms energy: -204.038023 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -689.016344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.016344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.927675 (E_RNA) where: Base-Base interactions energy: -490.343 where: short stacking energy: -208.333 Base-Backbone interact. energy: -1.462 local terms energy: -201.122793 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 3.911 (S_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: 71 Temperature: 1.250000 Total energy: -634.075374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.075374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.178410 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.271 local terms energy: -203.892179 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -630.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.295160 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -183.487 Base-Backbone interact. energy: -0.816 local terms energy: -200.167072 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -583.517211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743234 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -156.132 Base-Backbone interact. energy: 1.005 local terms energy: -168.057809 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -869.453699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.453699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.870721 (E_RNA) where: Base-Base interactions energy: -626.430 where: short stacking energy: -256.996 Base-Backbone interact. energy: -0.787 local terms energy: -247.653955 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -849.178660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.178660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.939500 (E_RNA) where: Base-Base interactions energy: -600.208 where: short stacking energy: -248.867 Base-Backbone interact. energy: -2.193 local terms energy: -251.538055 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: 4.761 (S_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: 72 Temperature: 1.000000 Total energy: -814.945322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.945322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.925332 (E_RNA) where: Base-Base interactions energy: -578.020 where: short stacking energy: -235.255 Base-Backbone interact. energy: -1.093 local terms energy: -240.811925 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 4.980 (S_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: 72 Temperature: 1.050000 Total energy: -843.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.734923 (E_RNA) where: Base-Base interactions energy: -597.636 where: short stacking energy: -229.410 Base-Backbone interact. energy: 1.425 local terms energy: -252.524663 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -769.529630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.529630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.457872 (E_RNA) where: Base-Base interactions energy: -539.887 where: short stacking energy: -234.047 Base-Backbone interact. energy: -1.822 local terms energy: -228.748867 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -743.959458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.959458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.062243 (E_RNA) where: Base-Base interactions energy: -519.121 where: short stacking energy: -221.632 Base-Backbone interact. energy: -1.010 local terms energy: -228.931750 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -661.448073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.448073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895771 (E_RNA) where: Base-Base interactions energy: -453.032 where: short stacking energy: -186.080 Base-Backbone interact. energy: -1.559 local terms energy: -207.305171 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -658.497081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.168870 (E_RNA) where: Base-Base interactions energy: -461.491 where: short stacking energy: -197.382 Base-Backbone interact. energy: 1.412 local terms energy: -204.090049 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -591.989200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.989200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983431 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -159.691 Base-Backbone interact. energy: -2.105 local terms energy: -175.220754 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -596.373916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060798 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.743 local terms energy: -190.382545 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -867.289945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.289945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.817795 (E_RNA) where: Base-Base interactions energy: -601.239 where: short stacking energy: -245.260 Base-Backbone interact. energy: -0.502 local terms energy: -271.077332 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -822.845580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.845580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.692242 (E_RNA) where: Base-Base interactions energy: -573.627 where: short stacking energy: -243.820 Base-Backbone interact. energy: -2.081 local terms energy: -251.984700 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -817.186323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.186323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.204638 (E_RNA) where: Base-Base interactions energy: -562.453 where: short stacking energy: -234.001 Base-Backbone interact. energy: 1.242 local terms energy: -261.993078 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -794.635156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.635156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.375849 (E_RNA) where: Base-Base interactions energy: -557.678 where: short stacking energy: -218.308 Base-Backbone interact. energy: -1.982 local terms energy: -240.716079 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -772.079191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.079191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.843893 (E_RNA) where: Base-Base interactions energy: -526.526 where: short stacking energy: -211.387 Base-Backbone interact. energy: -1.582 local terms energy: -245.736145 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 1.765 (S_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: -745.721209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.721209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.984702 (E_RNA) where: Base-Base interactions energy: -531.981 where: short stacking energy: -226.855 Base-Backbone interact. energy: 3.961 local terms energy: -218.964328 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -657.027938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.027938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.729758 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.957 local terms energy: -212.353377 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -618.400504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.400504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.143588 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -168.756 Base-Backbone interact. energy: 0.081 local terms energy: -187.698047 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -645.279633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.279633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.660829 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -181.233 Base-Backbone interact. energy: -2.359 local terms energy: -204.861242 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -622.954815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.954815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.886779 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -172.271 Base-Backbone interact. energy: -1.428 local terms energy: -199.338822 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -887.505678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.451975 (E_RNA) where: Base-Base interactions energy: -611.672 where: short stacking energy: -251.541 Base-Backbone interact. energy: 1.111 local terms energy: -282.890190 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 5.946 (S_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: 74 Temperature: 0.950000 Total energy: -823.393696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.393696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.493619 (E_RNA) where: Base-Base interactions energy: -574.577 where: short stacking energy: -232.854 Base-Backbone interact. energy: 0.219 local terms energy: -253.135541 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -814.491864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.491864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.562176 (E_RNA) where: Base-Base interactions energy: -563.841 where: short stacking energy: -230.219 Base-Backbone interact. energy: 0.708 local terms energy: -256.429824 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -804.057067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.057067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.649290 (E_RNA) where: Base-Base interactions energy: -564.152 where: short stacking energy: -224.762 Base-Backbone interact. energy: -3.326 local terms energy: -242.171344 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -744.493338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.493338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.083769 (E_RNA) where: Base-Base interactions energy: -508.190 where: short stacking energy: -208.450 Base-Backbone interact. energy: -1.227 local terms energy: -236.666811 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -734.594623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.594623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.503536 (E_RNA) where: Base-Base interactions energy: -518.094 where: short stacking energy: -206.074 Base-Backbone interact. energy: -1.837 local terms energy: -217.573426 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -670.475406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.475406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.239118 (E_RNA) where: Base-Base interactions energy: -473.145 where: short stacking energy: -195.441 Base-Backbone interact. energy: 0.468 local terms energy: -199.561461 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -669.449896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.449896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.686049 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -190.998 Base-Backbone interact. energy: 0.480 local terms energy: -211.767117 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -642.021733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.021733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.540102 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -184.767 Base-Backbone interact. energy: 1.060 local terms energy: -197.159676 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -609.532109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.879265 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -163.343 Base-Backbone interact. energy: 0.026 local terms energy: -195.837968 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -867.405815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.405815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.020111 (E_RNA) where: Base-Base interactions energy: -613.314 where: short stacking energy: -243.189 Base-Backbone interact. energy: -0.610 local terms energy: -260.096300 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 6.614 (S_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: 75 Temperature: 0.950000 Total energy: -819.388097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.388097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.138034 (E_RNA) where: Base-Base interactions energy: -572.085 where: short stacking energy: -238.589 Base-Backbone interact. energy: -0.557 local terms energy: -252.495307 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -805.239487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.239487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.996798 (E_RNA) where: Base-Base interactions energy: -566.839 where: short stacking energy: -234.842 Base-Backbone interact. energy: -1.215 local terms energy: -242.943198 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -765.177163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.352127 (E_RNA) where: Base-Base interactions energy: -514.839 where: short stacking energy: -224.212 Base-Backbone interact. energy: -1.641 local terms energy: -249.871727 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -775.278081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.278081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.161674 (E_RNA) where: Base-Base interactions energy: -566.318 where: short stacking energy: -218.443 Base-Backbone interact. energy: -2.724 local terms energy: -211.119234 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -731.568511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.568511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.153803 (E_RNA) where: Base-Base interactions energy: -520.970 where: short stacking energy: -204.280 Base-Backbone interact. energy: -0.951 local terms energy: -210.233263 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -664.698776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.698776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.003307 (E_RNA) where: Base-Base interactions energy: -450.209 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.376 local terms energy: -215.417397 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -639.009566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.009566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.275279 (E_RNA) where: Base-Base interactions energy: -451.492 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.494 local terms energy: -188.289452 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -615.574427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.574427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.082004 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -183.314 Base-Backbone interact. energy: -3.171 local terms energy: -185.719090 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -600.866892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570971 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -167.713 Base-Backbone interact. energy: -1.018 local terms energy: -193.415931 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 2.704 (S_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: 76 Temperature: 0.900000 Total energy: -867.563604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.563604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.503911 (E_RNA) where: Base-Base interactions energy: -610.264 where: short stacking energy: -251.505 Base-Backbone interact. energy: 0.971 local terms energy: -264.210767 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 5.940 (S_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: 76 Temperature: 0.950000 Total energy: -826.402696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.402696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.579310 (E_RNA) where: Base-Base interactions energy: -570.868 where: short stacking energy: -234.550 Base-Backbone interact. energy: -0.832 local terms energy: -259.879132 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -808.825823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.825823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.104226 (E_RNA) where: Base-Base interactions energy: -569.619 where: short stacking energy: -233.701 Base-Backbone interact. energy: -0.753 local terms energy: -244.732157 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -748.425551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.425551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.554901 (E_RNA) where: Base-Base interactions energy: -508.848 where: short stacking energy: -226.992 Base-Backbone interact. energy: -0.366 local terms energy: -240.341516 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -770.198487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.198487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.586154 (E_RNA) where: Base-Base interactions energy: -532.000 where: short stacking energy: -223.863 Base-Backbone interact. energy: -1.079 local terms energy: -241.506828 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -724.945906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.945906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.996183 (E_RNA) where: Base-Base interactions energy: -515.277 where: short stacking energy: -203.301 Base-Backbone interact. energy: 1.537 local terms energy: -212.256126 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -669.743262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.743262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.391944 (E_RNA) where: Base-Base interactions energy: -462.720 where: short stacking energy: -191.192 Base-Backbone interact. energy: -0.601 local terms energy: -207.071012 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -673.938911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.938911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.834320 (E_RNA) where: Base-Base interactions energy: -453.967 where: short stacking energy: -182.723 Base-Backbone interact. energy: -0.030 local terms energy: -220.837221 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -634.289615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.289615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.742818 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -181.245 Base-Backbone interact. energy: -0.104 local terms energy: -192.868405 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -589.801028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386319 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -157.419 Base-Backbone interact. energy: -1.693 local terms energy: -172.950775 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -866.229949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.229949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.774237 (E_RNA) where: Base-Base interactions energy: -609.906 where: short stacking energy: -252.432 Base-Backbone interact. energy: -0.093 local terms energy: -261.775610 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -831.872261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.872261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.772601 (E_RNA) where: Base-Base interactions energy: -585.292 where: short stacking energy: -240.473 Base-Backbone interact. energy: 0.239 local terms energy: -250.719359 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 3.900 (S_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: 77 Temperature: 1.000000 Total energy: -821.277761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.277761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.182892 (E_RNA) where: Base-Base interactions energy: -572.575 where: short stacking energy: -227.275 Base-Backbone interact. energy: 0.575 local terms energy: -255.183220 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -779.738861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.738861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.176678 (E_RNA) where: Base-Base interactions energy: -536.359 where: short stacking energy: -221.141 Base-Backbone interact. energy: -0.463 local terms energy: -247.354976 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -736.158807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.158807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.145150 (E_RNA) where: Base-Base interactions energy: -524.089 where: short stacking energy: -207.668 Base-Backbone interact. energy: 1.453 local terms energy: -214.509938 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -691.874278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.874278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.755296 (E_RNA) where: Base-Base interactions energy: -470.263 where: short stacking energy: -197.773 Base-Backbone interact. energy: 1.560 local terms energy: -224.052450 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -720.464941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.464941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.079719 (E_RNA) where: Base-Base interactions energy: -519.927 where: short stacking energy: -198.698 Base-Backbone interact. energy: 1.327 local terms energy: -203.479943 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -638.084875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.337072 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -189.803 Base-Backbone interact. energy: 0.926 local terms energy: -198.699584 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -644.165371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.165371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.743943 (E_RNA) where: Base-Base interactions energy: -450.687 where: short stacking energy: -182.754 Base-Backbone interact. energy: -0.570 local terms energy: -193.486871 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -609.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872010 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.247 local terms energy: -192.400012 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -871.931024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.931024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.523806 (E_RNA) where: Base-Base interactions energy: -607.782 where: short stacking energy: -248.092 Base-Backbone interact. energy: -0.356 local terms energy: -269.386178 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -821.857403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.857403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.643245 (E_RNA) where: Base-Base interactions energy: -559.168 where: short stacking energy: -243.498 Base-Backbone interact. energy: 0.068 local terms energy: -268.543848 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -831.182432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.182432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.490402 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -234.745 Base-Backbone interact. energy: -0.247 local terms energy: -255.994521 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -788.825302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.825302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.459427 (E_RNA) where: Base-Base interactions energy: -537.062 where: short stacking energy: -229.090 Base-Backbone interact. energy: -2.392 local terms energy: -254.005522 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -740.097162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.097162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.297028 (E_RNA) where: Base-Base interactions energy: -505.523 where: short stacking energy: -207.951 Base-Backbone interact. energy: 0.299 local terms energy: -236.073012 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -705.305515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.305515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.058052 (E_RNA) where: Base-Base interactions energy: -487.169 where: short stacking energy: -210.571 Base-Backbone interact. energy: -1.170 local terms energy: -221.719250 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -719.621316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.621316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.981744 (E_RNA) where: Base-Base interactions energy: -530.267 where: short stacking energy: -209.876 Base-Backbone interact. energy: 0.865 local terms energy: -191.579906 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -669.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.924334 (E_RNA) where: Base-Base interactions energy: -455.843 where: short stacking energy: -190.859 Base-Backbone interact. energy: -1.903 local terms energy: -212.178556 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -630.312419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.403753 (E_RNA) where: Base-Base interactions energy: -454.378 where: short stacking energy: -206.591 Base-Backbone interact. energy: -0.328 local terms energy: -178.698570 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -619.573761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.573761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.543918 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.503 local terms energy: -191.104684 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -865.803909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.803909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.373792 (E_RNA) where: Base-Base interactions energy: -601.002 where: short stacking energy: -246.596 Base-Backbone interact. energy: -0.768 local terms energy: -273.603126 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -859.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.914184 (E_RNA) where: Base-Base interactions energy: -602.037 where: short stacking energy: -241.433 Base-Backbone interact. energy: -2.107 local terms energy: -260.770688 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -806.773424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.622922 (E_RNA) where: Base-Base interactions energy: -576.681 where: short stacking energy: -244.579 Base-Backbone interact. energy: -0.751 local terms energy: -235.190235 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -804.219362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.219362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.040274 (E_RNA) where: Base-Base interactions energy: -548.701 where: short stacking energy: -230.759 Base-Backbone interact. energy: -2.149 local terms energy: -259.189931 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -768.202492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.202492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.196639 (E_RNA) where: Base-Base interactions energy: -528.529 where: short stacking energy: -224.875 Base-Backbone interact. energy: -0.233 local terms energy: -240.434347 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -723.039516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.039516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.122152 (E_RNA) where: Base-Base interactions energy: -507.791 where: short stacking energy: -197.083 Base-Backbone interact. energy: -1.407 local terms energy: -214.924151 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -675.345777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.345777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.253111 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -194.464 Base-Backbone interact. energy: -1.632 local terms energy: -207.304454 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -671.220462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.220462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.508651 (E_RNA) where: Base-Base interactions energy: -461.620 where: short stacking energy: -192.626 Base-Backbone interact. energy: -1.313 local terms energy: -209.575255 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -642.814034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.814034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.399666 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -194.286 Base-Backbone interact. energy: 2.622 local terms energy: -199.903757 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -615.662772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.662772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.434832 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -167.748 Base-Backbone interact. energy: -1.644 local terms energy: -182.190141 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -876.896163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.896163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.501629 (E_RNA) where: Base-Base interactions energy: -622.249 where: short stacking energy: -256.599 Base-Backbone interact. energy: -2.055 local terms energy: -258.198055 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -860.011602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.011602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.484722 (E_RNA) where: Base-Base interactions energy: -616.882 where: short stacking energy: -239.941 Base-Backbone interact. energy: -0.278 local terms energy: -249.324488 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -809.697634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.697634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.504083 (E_RNA) where: Base-Base interactions energy: -560.428 where: short stacking energy: -236.595 Base-Backbone interact. energy: -1.059 local terms energy: -254.016266 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -800.730590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.730590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.045756 (E_RNA) where: Base-Base interactions energy: -555.603 where: short stacking energy: -238.138 Base-Backbone interact. energy: -1.882 local terms energy: -247.560703 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -747.857173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.857173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.448829 (E_RNA) where: Base-Base interactions energy: -538.913 where: short stacking energy: -213.380 Base-Backbone interact. energy: 0.318 local terms energy: -209.854468 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -708.540179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.540179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.645545 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -211.531 Base-Backbone interact. energy: -3.091 local terms energy: -221.934374 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -669.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.959430 (E_RNA) where: Base-Base interactions energy: -457.494 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.693 local terms energy: -212.772327 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -662.689855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.689855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.480097 (E_RNA) where: Base-Base interactions energy: -468.908 where: short stacking energy: -197.242 Base-Backbone interact. energy: -0.504 local terms energy: -194.068223 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -634.903390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.903390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.041635 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.408 local terms energy: -208.449186 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -585.730048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983362 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.345 local terms energy: -181.253677 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -879.098734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.098734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.573559 (E_RNA) where: Base-Base interactions energy: -619.283 where: short stacking energy: -235.376 Base-Backbone interact. energy: -0.706 local terms energy: -266.585145 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -849.028482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.028482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.546229 (E_RNA) where: Base-Base interactions energy: -587.396 where: short stacking energy: -249.449 Base-Backbone interact. energy: 3.890 local terms energy: -271.039486 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -828.167729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.167729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.702738 (E_RNA) where: Base-Base interactions energy: -577.442 where: short stacking energy: -259.042 Base-Backbone interact. energy: 0.388 local terms energy: -256.648592 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -784.612173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.612173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.143891 (E_RNA) where: Base-Base interactions energy: -538.590 where: short stacking energy: -230.573 Base-Backbone interact. energy: -1.926 local terms energy: -249.626945 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -749.860638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.860638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.986828 (E_RNA) where: Base-Base interactions energy: -531.811 where: short stacking energy: -211.887 Base-Backbone interact. energy: -0.674 local terms energy: -218.501790 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -725.676895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.676895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.034479 (E_RNA) where: Base-Base interactions energy: -496.850 where: short stacking energy: -205.618 Base-Backbone interact. energy: -1.895 local terms energy: -228.288712 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -699.232417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.232417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.125598 (E_RNA) where: Base-Base interactions energy: -478.802 where: short stacking energy: -202.454 Base-Backbone interact. energy: -1.740 local terms energy: -219.583592 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -650.924534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.924534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.771844 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.934 local terms energy: -206.838260 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -608.491867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999260 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -153.802 Base-Backbone interact. energy: -1.042 local terms energy: -197.586658 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -586.577312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256611 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -159.277 Base-Backbone interact. energy: -1.090 local terms energy: -178.969388 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -878.954882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.982854 (E_RNA) where: Base-Base interactions energy: -602.503 where: short stacking energy: -229.002 Base-Backbone interact. energy: -3.291 local terms energy: -279.188465 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -853.910371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.910371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.784153 (E_RNA) where: Base-Base interactions energy: -588.344 where: short stacking energy: -256.397 Base-Backbone interact. energy: -1.564 local terms energy: -270.876862 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -814.044449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.065628 (E_RNA) where: Base-Base interactions energy: -562.028 where: short stacking energy: -233.457 Base-Backbone interact. energy: -1.777 local terms energy: -255.260116 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -795.264054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.264054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.875799 (E_RNA) where: Base-Base interactions energy: -560.227 where: short stacking energy: -226.402 Base-Backbone interact. energy: -1.087 local terms energy: -239.561531 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -751.723258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.723258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.229175 (E_RNA) where: Base-Base interactions energy: -538.121 where: short stacking energy: -229.240 Base-Backbone interact. energy: -1.654 local terms energy: -216.453653 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -744.823736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.823736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.661542 (E_RNA) where: Base-Base interactions energy: -528.005 where: short stacking energy: -210.246 Base-Backbone interact. energy: 0.519 local terms energy: -218.175766 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -695.278228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.278228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.193106 (E_RNA) where: Base-Base interactions energy: -479.554 where: short stacking energy: -191.516 Base-Backbone interact. energy: -0.882 local terms energy: -215.757204 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -654.077284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.077284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.608114 (E_RNA) where: Base-Base interactions energy: -457.262 where: short stacking energy: -194.306 Base-Backbone interact. energy: -1.010 local terms energy: -196.335246 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -617.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.514360 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -170.191 Base-Backbone interact. energy: -1.432 local terms energy: -197.211592 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -581.573767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290253 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -159.428 Base-Backbone interact. energy: 1.727 local terms energy: -179.430154 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -876.074892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.074892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.298813 (E_RNA) where: Base-Base interactions energy: -619.155 where: short stacking energy: -237.377 Base-Backbone interact. energy: -1.635 local terms energy: -261.508187 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -834.092523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.092523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.396790 (E_RNA) where: Base-Base interactions energy: -588.568 where: short stacking energy: -233.393 Base-Backbone interact. energy: -3.171 local terms energy: -247.658428 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -810.596379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.596379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.570055 (E_RNA) where: Base-Base interactions energy: -562.387 where: short stacking energy: -242.467 Base-Backbone interact. energy: -0.878 local terms energy: -252.305100 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -825.001123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.001123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.233013 (E_RNA) where: Base-Base interactions energy: -562.952 where: short stacking energy: -253.662 Base-Backbone interact. energy: -0.039 local terms energy: -266.241769 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -780.843725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.843725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.717846 (E_RNA) where: Base-Base interactions energy: -546.939 where: short stacking energy: -216.474 Base-Backbone interact. energy: -1.565 local terms energy: -233.213700 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -710.759431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.759431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.894158 (E_RNA) where: Base-Base interactions energy: -501.255 where: short stacking energy: -204.429 Base-Backbone interact. energy: -0.993 local terms energy: -209.645741 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -705.152272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.152272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.657122 (E_RNA) where: Base-Base interactions energy: -506.547 where: short stacking energy: -217.109 Base-Backbone interact. energy: 0.266 local terms energy: -200.377093 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -642.695812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.695812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.896928 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -183.000 Base-Backbone interact. energy: 0.430 local terms energy: -200.898354 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. 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: -624.977046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.977046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.718451 (E_RNA) where: Base-Base interactions energy: -440.955 where: short stacking energy: -181.755 Base-Backbone interact. energy: -0.679 local terms energy: -184.083679 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -613.574728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.574728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.114276 (E_RNA) where: Base-Base interactions energy: -454.269 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.879 local terms energy: -158.966227 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -866.980569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.980569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.326261 (E_RNA) where: Base-Base interactions energy: -615.736 where: short stacking energy: -240.330 Base-Backbone interact. energy: -0.119 local terms energy: -257.470568 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -859.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.832041 (E_RNA) where: Base-Base interactions energy: -611.564 where: short stacking energy: -245.822 Base-Backbone interact. energy: 0.181 local terms energy: -253.449406 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: 5.780 (S_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: 84 Temperature: 1.000000 Total energy: -810.588265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.588265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.535132 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -242.597 Base-Backbone interact. energy: -1.782 local terms energy: -236.505816 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -794.725854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.725854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.767644 (E_RNA) where: Base-Base interactions energy: -551.074 where: short stacking energy: -227.684 Base-Backbone interact. energy: -0.945 local terms energy: -249.748968 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -758.903560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.903560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.667022 (E_RNA) where: Base-Base interactions energy: -526.912 where: short stacking energy: -211.532 Base-Backbone interact. energy: -1.625 local terms energy: -235.129779 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -723.149549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.149549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.100806 (E_RNA) where: Base-Base interactions energy: -509.892 where: short stacking energy: -212.136 Base-Backbone interact. energy: 0.250 local terms energy: -214.458607 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -686.065186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.065186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.750649 (E_RNA) where: Base-Base interactions energy: -484.326 where: short stacking energy: -204.642 Base-Backbone interact. energy: -0.564 local terms energy: -201.860801 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -658.499441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.499441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.042646 (E_RNA) where: Base-Base interactions energy: -454.608 where: short stacking energy: -186.644 Base-Backbone interact. energy: -0.692 local terms energy: -203.742668 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -640.286668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.286668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.018290 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -190.652 Base-Backbone interact. energy: -1.475 local terms energy: -195.585012 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -608.719176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.344426 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.932 local terms energy: -173.746052 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -872.080923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.080923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.843503 (E_RNA) where: Base-Base interactions energy: -610.096 where: short stacking energy: -245.116 Base-Backbone interact. energy: -0.841 local terms energy: -267.906804 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -856.755180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.755180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.448569 (E_RNA) where: Base-Base interactions energy: -598.287 where: short stacking energy: -237.178 Base-Backbone interact. energy: -3.080 local terms energy: -262.082233 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -811.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.595852 (E_RNA) where: Base-Base interactions energy: -577.067 where: short stacking energy: -235.433 Base-Backbone interact. energy: 2.940 local terms energy: -243.468585 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -790.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.829871 (E_RNA) where: Base-Base interactions energy: -548.252 where: short stacking energy: -235.269 Base-Backbone interact. energy: -1.486 local terms energy: -246.091487 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -770.187115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.187115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.310176 (E_RNA) where: Base-Base interactions energy: -543.285 where: short stacking energy: -215.420 Base-Backbone interact. energy: 0.940 local terms energy: -229.965020 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -714.533878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.533878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.295605 (E_RNA) where: Base-Base interactions energy: -485.206 where: short stacking energy: -194.773 Base-Backbone interact. energy: -0.976 local terms energy: -230.113721 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -693.042457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.042457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.377148 (E_RNA) where: Base-Base interactions energy: -478.332 where: short stacking energy: -199.274 Base-Backbone interact. energy: 3.504 local terms energy: -219.549411 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -670.396656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.396656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.881004 (E_RNA) where: Base-Base interactions energy: -466.199 where: short stacking energy: -202.141 Base-Backbone interact. energy: -0.023 local terms energy: -204.658809 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -647.440016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.440016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.848516 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -198.837 Base-Backbone interact. energy: 0.039 local terms energy: -209.773146 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -620.987638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.987638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.865559 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.556 local terms energy: -182.530112 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -861.483857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.483857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.559678 (E_RNA) where: Base-Base interactions energy: -615.669 where: short stacking energy: -250.169 Base-Backbone interact. energy: -0.260 local terms energy: -252.631443 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -837.806927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.806927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.330608 (E_RNA) where: Base-Base interactions energy: -581.703 where: short stacking energy: -227.194 Base-Backbone interact. energy: -2.815 local terms energy: -258.812004 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: 5.524 (S_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: 86 Temperature: 1.000000 Total energy: -797.545214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.545214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.247314 (E_RNA) where: Base-Base interactions energy: -551.218 where: short stacking energy: -226.327 Base-Backbone interact. energy: -0.540 local terms energy: -250.488958 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -790.852574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.852574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.112301 (E_RNA) where: Base-Base interactions energy: -556.125 where: short stacking energy: -227.583 Base-Backbone interact. energy: -1.741 local terms energy: -237.247036 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -778.253505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.308958 (E_RNA) where: Base-Base interactions energy: -552.890 where: short stacking energy: -216.007 Base-Backbone interact. energy: -1.002 local terms energy: -225.417588 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -704.656976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.656976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.629924 (E_RNA) where: Base-Base interactions energy: -484.989 where: short stacking energy: -200.762 Base-Backbone interact. energy: -0.762 local terms energy: -219.879523 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -705.926778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.926778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.465640 (E_RNA) where: Base-Base interactions energy: -485.426 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.747 local terms energy: -220.293432 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -679.672324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.672324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.092973 (E_RNA) where: Base-Base interactions energy: -488.678 where: short stacking energy: -215.080 Base-Backbone interact. energy: -0.321 local terms energy: -191.094602 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -658.241353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.241353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.434750 (E_RNA) where: Base-Base interactions energy: -476.267 where: short stacking energy: -198.795 Base-Backbone interact. energy: -0.155 local terms energy: -183.012699 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -580.740016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136640 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.768 local terms energy: -182.557125 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -862.126151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.761260 (E_RNA) where: Base-Base interactions energy: -615.206 where: short stacking energy: -236.816 Base-Backbone interact. energy: 1.967 local terms energy: -254.522162 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -830.271193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.271193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.959404 (E_RNA) where: Base-Base interactions energy: -587.524 where: short stacking energy: -239.920 Base-Backbone interact. energy: -0.541 local terms energy: -248.894654 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -792.057118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.057118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.529366 (E_RNA) where: Base-Base interactions energy: -551.015 where: short stacking energy: -244.525 Base-Backbone interact. energy: -1.176 local terms energy: -245.338534 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -784.311897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.311897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.653003 (E_RNA) where: Base-Base interactions energy: -537.793 where: short stacking energy: -216.446 Base-Backbone interact. energy: -2.564 local terms energy: -249.296112 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -745.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.270973 (E_RNA) where: Base-Base interactions energy: -522.477 where: short stacking energy: -203.050 Base-Backbone interact. energy: -1.632 local terms energy: -224.161316 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -715.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.112702 (E_RNA) where: Base-Base interactions energy: -488.248 where: short stacking energy: -201.951 Base-Backbone interact. energy: -2.829 local terms energy: -225.035317 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -674.757754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.757754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.879841 (E_RNA) where: Base-Base interactions energy: -464.868 where: short stacking energy: -191.396 Base-Backbone interact. energy: -0.665 local terms energy: -210.346584 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -671.129340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.129340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.076348 (E_RNA) where: Base-Base interactions energy: -460.393 where: short stacking energy: -187.135 Base-Backbone interact. energy: -0.045 local terms energy: -211.638068 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -625.621201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.621201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.957822 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -168.812 Base-Backbone interact. energy: -1.993 local terms energy: -198.849807 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 1.337 (S_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: 87 Temperature: 1.350000 Total energy: -611.455333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.455333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755033 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.017 local terms energy: -186.830653 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -863.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.893628 (E_RNA) where: Base-Base interactions energy: -591.475 where: short stacking energy: -250.547 Base-Backbone interact. energy: -1.298 local terms energy: -276.121147 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -856.577800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.577800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.643890 (E_RNA) where: Base-Base interactions energy: -601.645 where: short stacking energy: -236.676 Base-Backbone interact. energy: -1.109 local terms energy: -260.889500 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -818.284756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.284756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.650824 (E_RNA) where: Base-Base interactions energy: -596.052 where: short stacking energy: -236.320 Base-Backbone interact. energy: -0.384 local terms energy: -227.214468 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -778.451735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.451735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.341084 (E_RNA) where: Base-Base interactions energy: -534.289 where: short stacking energy: -241.005 Base-Backbone interact. energy: 1.487 local terms energy: -250.538946 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -66.279 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -719.467680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.467680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.326356 (E_RNA) where: Base-Base interactions energy: -500.031 where: short stacking energy: -206.564 Base-Backbone interact. energy: -0.941 local terms energy: -219.353833 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -747.791458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.791458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.669460 (E_RNA) where: Base-Base interactions energy: -533.938 where: short stacking energy: -212.801 Base-Backbone interact. energy: -1.734 local terms energy: -212.997207 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -699.193364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.193364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.268302 (E_RNA) where: Base-Base interactions energy: -492.952 where: short stacking energy: -203.223 Base-Backbone interact. energy: -1.105 local terms energy: -206.210884 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -653.274100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.274100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.234882 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -189.965 Base-Backbone interact. energy: -0.501 local terms energy: -189.189728 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -632.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.558506 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -178.052 Base-Backbone interact. energy: 1.300 local terms energy: -191.475121 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -594.857028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129789 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -178.000 Base-Backbone interact. energy: -1.620 local terms energy: -183.726968 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -854.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.247711 (E_RNA) where: Base-Base interactions energy: -595.833 where: short stacking energy: -233.525 Base-Backbone interact. energy: -2.056 local terms energy: -261.358195 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -858.704798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.704798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.474912 (E_RNA) where: Base-Base interactions energy: -600.504 where: short stacking energy: -243.584 Base-Backbone interact. energy: -1.176 local terms energy: -262.794514 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -75.058 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -800.970269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.970269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.624465 (E_RNA) where: Base-Base interactions energy: -561.947 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.712 local terms energy: -243.965409 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -787.193837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.193837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.005291 (E_RNA) where: Base-Base interactions energy: -547.005 where: short stacking energy: -230.782 Base-Backbone interact. energy: -0.937 local terms energy: -245.062982 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -742.298908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.298908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.034683 (E_RNA) where: Base-Base interactions energy: -501.144 where: short stacking energy: -211.460 Base-Backbone interact. energy: 3.442 local terms energy: -245.332590 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -723.839550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.839550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.787838 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -219.761 Base-Backbone interact. energy: 0.026 local terms energy: -197.035569 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -701.243299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.243299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.364520 (E_RNA) where: Base-Base interactions energy: -477.846 where: short stacking energy: -193.671 Base-Backbone interact. energy: -1.345 local terms energy: -223.174185 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -660.282619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.282619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.203470 (E_RNA) where: Base-Base interactions energy: -452.540 where: short stacking energy: -185.312 Base-Backbone interact. energy: -1.513 local terms energy: -207.150659 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -606.194058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.847316 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.929 local terms energy: -189.825871 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -606.737206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418460 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -179.159 Base-Backbone interact. energy: -1.828 local terms energy: -180.169905 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -868.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.887960 (E_RNA) where: Base-Base interactions energy: -615.940 where: short stacking energy: -239.595 Base-Backbone interact. energy: -1.861 local terms energy: -256.086523 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -861.294035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.294035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.162518 (E_RNA) where: Base-Base interactions energy: -608.916 where: short stacking energy: -245.234 Base-Backbone interact. energy: -1.404 local terms energy: -255.842219 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -783.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.657083 (E_RNA) where: Base-Base interactions energy: -538.905 where: short stacking energy: -211.949 Base-Backbone interact. energy: 0.032 local terms energy: -249.784724 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -774.071484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.071484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.821343 (E_RNA) where: Base-Base interactions energy: -542.762 where: short stacking energy: -231.786 Base-Backbone interact. energy: -1.164 local terms energy: -235.894975 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -726.124635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.124635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.553317 (E_RNA) where: Base-Base interactions energy: -500.352 where: short stacking energy: -196.283 Base-Backbone interact. energy: -2.223 local terms energy: -224.978477 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -744.910376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.910376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.471128 (E_RNA) where: Base-Base interactions energy: -522.470 where: short stacking energy: -202.952 Base-Backbone interact. energy: 0.009 local terms energy: -223.009993 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -693.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.489910 (E_RNA) where: Base-Base interactions energy: -480.173 where: short stacking energy: -196.381 Base-Backbone interact. energy: -0.687 local terms energy: -213.629592 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -635.114231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.114231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.089579 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -179.075 Base-Backbone interact. energy: -0.796 local terms energy: -185.663458 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -625.376193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.376193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.957145 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.587 local terms energy: -189.274646 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -596.764204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363293 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -157.979 Base-Backbone interact. energy: -1.343 local terms energy: -183.623839 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -861.736885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.736885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.447841 (E_RNA) where: Base-Base interactions energy: -600.001 where: short stacking energy: -232.039 Base-Backbone interact. energy: -1.956 local terms energy: -266.491119 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -851.225521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.225521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.266395 (E_RNA) where: Base-Base interactions energy: -601.139 where: short stacking energy: -246.886 Base-Backbone interact. energy: -0.674 local terms energy: -255.453921 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -801.587060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.587060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.540407 (E_RNA) where: Base-Base interactions energy: -560.012 where: short stacking energy: -238.621 Base-Backbone interact. energy: -2.186 local terms energy: -244.342410 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -759.710105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.710105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.650044 (E_RNA) where: Base-Base interactions energy: -518.309 where: short stacking energy: -214.052 Base-Backbone interact. energy: -1.386 local terms energy: -244.955391 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -717.596949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.596949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.798683 (E_RNA) where: Base-Base interactions energy: -479.218 where: short stacking energy: -204.486 Base-Backbone interact. energy: -1.090 local terms energy: -239.490790 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -709.708389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.708389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.161657 (E_RNA) where: Base-Base interactions energy: -485.961 where: short stacking energy: -203.404 Base-Backbone interact. energy: -0.477 local terms energy: -224.724012 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -714.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.898748 (E_RNA) where: Base-Base interactions energy: -499.799 where: short stacking energy: -192.858 Base-Backbone interact. energy: -0.821 local terms energy: -214.278081 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -623.240945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.240945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.600909 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -173.820 Base-Backbone interact. energy: 1.683 local terms energy: -192.720605 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -635.041825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.041825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914236 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.926 local terms energy: -207.007045 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -623.637740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.637740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.248130 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -178.247 Base-Backbone interact. energy: 0.206 local terms energy: -195.083230 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -848.169069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.169069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.107010 (E_RNA) where: Base-Base interactions energy: -597.321 where: short stacking energy: -247.591 Base-Backbone interact. energy: 2.918 local terms energy: -260.704321 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -840.358220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.358220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.190107 (E_RNA) where: Base-Base interactions energy: -595.531 where: short stacking energy: -239.322 Base-Backbone interact. energy: -0.798 local terms energy: -249.860528 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 5.832 (S_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: -797.995184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.995184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.008320 (E_RNA) where: Base-Base interactions energy: -556.776 where: short stacking energy: -241.130 Base-Backbone interact. energy: -0.150 local terms energy: -246.082585 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 5.013 (S_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: 92 Temperature: 1.050000 Total energy: -787.135759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.135759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.883033 (E_RNA) where: Base-Base interactions energy: -542.699 where: short stacking energy: -232.772 Base-Backbone interact. energy: 0.856 local terms energy: -250.040092 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -709.287508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.287508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.659394 (E_RNA) where: Base-Base interactions energy: -477.444 where: short stacking energy: -206.762 Base-Backbone interact. energy: -1.020 local terms energy: -231.195802 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -737.244895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.244895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.480030 (E_RNA) where: Base-Base interactions energy: -509.962 where: short stacking energy: -205.111 Base-Backbone interact. energy: -0.575 local terms energy: -227.943176 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -743.801011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.801011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595703 (E_RNA) where: Base-Base interactions energy: -544.002 where: short stacking energy: -215.978 Base-Backbone interact. energy: -0.074 local terms energy: -200.519633 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -651.812771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.958408 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -179.736 Base-Backbone interact. energy: 0.240 local terms energy: -208.686220 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -609.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697717 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -167.002 Base-Backbone interact. energy: 1.983 local terms energy: -197.352472 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -595.406376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026082 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -165.730 Base-Backbone interact. energy: 0.141 local terms energy: -179.885154 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -855.126218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.126218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.794636 (E_RNA) where: Base-Base interactions energy: -594.997 where: short stacking energy: -256.510 Base-Backbone interact. energy: 0.210 local terms energy: -265.008452 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -837.639670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.639670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.005116 (E_RNA) where: Base-Base interactions energy: -599.866 where: short stacking energy: -240.297 Base-Backbone interact. energy: -0.783 local terms energy: -242.356070 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -788.037255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.704672 (E_RNA) where: Base-Base interactions energy: -544.169 where: short stacking energy: -222.664 Base-Backbone interact. energy: -1.193 local terms energy: -247.342375 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -782.444819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.444819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.708609 (E_RNA) where: Base-Base interactions energy: -560.089 where: short stacking energy: -226.774 Base-Backbone interact. energy: -0.663 local terms energy: -226.956120 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -723.018710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.018710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.125309 (E_RNA) where: Base-Base interactions energy: -495.824 where: short stacking energy: -212.420 Base-Backbone interact. energy: 1.022 local terms energy: -230.323331 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -762.439551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.439551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.212029 (E_RNA) where: Base-Base interactions energy: -538.944 where: short stacking energy: -210.981 Base-Backbone interact. energy: -1.845 local terms energy: -222.423322 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -737.318458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.318458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.355889 (E_RNA) where: Base-Base interactions energy: -507.508 where: short stacking energy: -224.355 Base-Backbone interact. energy: -0.808 local terms energy: -230.039894 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -648.077955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.077955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.795183 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -185.957 Base-Backbone interact. energy: -1.794 local terms energy: -191.827979 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -626.001680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.001680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.902313 (E_RNA) where: Base-Base interactions energy: -448.738 where: short stacking energy: -193.151 Base-Backbone interact. energy: -0.259 local terms energy: -177.904899 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -638.285855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.285855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.224203 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.792 local terms energy: -189.447683 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -858.268542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.268542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.228511 (E_RNA) where: Base-Base interactions energy: -613.015 where: short stacking energy: -245.939 Base-Backbone interact. energy: 0.586 local terms energy: -251.800137 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -859.822539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.822539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.319562 (E_RNA) where: Base-Base interactions energy: -611.327 where: short stacking energy: -242.640 Base-Backbone interact. energy: -1.421 local terms energy: -252.571594 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -786.956359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.956359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.335135 (E_RNA) where: Base-Base interactions energy: -560.882 where: short stacking energy: -221.733 Base-Backbone interact. energy: 2.638 local terms energy: -234.091160 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -798.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.646658 (E_RNA) where: Base-Base interactions energy: -563.368 where: short stacking energy: -240.255 Base-Backbone interact. energy: 0.604 local terms energy: -239.881998 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -759.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.663419 (E_RNA) where: Base-Base interactions energy: -546.611 where: short stacking energy: -222.235 Base-Backbone interact. energy: -2.377 local terms energy: -210.675049 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -687.094069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.094069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.896011 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -185.489 Base-Backbone interact. energy: -2.181 local terms energy: -208.580927 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -720.902387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.902387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.703463 (E_RNA) where: Base-Base interactions energy: -494.355 where: short stacking energy: -199.759 Base-Backbone interact. energy: -2.970 local terms energy: -225.378222 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -658.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.621067 (E_RNA) where: Base-Base interactions energy: -473.093 where: short stacking energy: -187.717 Base-Backbone interact. energy: 0.263 local terms energy: -187.791434 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -626.713833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.713833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.981077 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -179.828 Base-Backbone interact. energy: -1.120 local terms energy: -183.842475 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -591.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399675 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.108 local terms energy: -175.970989 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -873.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.331984 (E_RNA) where: Base-Base interactions energy: -623.953 where: short stacking energy: -248.655 Base-Backbone interact. energy: -0.682 local terms energy: -253.697077 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -846.804068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.804068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.964394 (E_RNA) where: Base-Base interactions energy: -594.866 where: short stacking energy: -241.564 Base-Backbone interact. energy: -1.526 local terms energy: -255.571650 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -810.472416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.472416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.174493 (E_RNA) where: Base-Base interactions energy: -569.848 where: short stacking energy: -243.368 Base-Backbone interact. energy: -1.768 local terms energy: -245.558239 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -796.959832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.959832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.590161 (E_RNA) where: Base-Base interactions energy: -563.212 where: short stacking energy: -233.876 Base-Backbone interact. energy: -0.444 local terms energy: -237.934353 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -746.012465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.012465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.913789 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -208.633 Base-Backbone interact. energy: 0.416 local terms energy: -205.845896 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -726.717821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.717821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.390479 (E_RNA) where: Base-Base interactions energy: -505.167 where: short stacking energy: -208.079 Base-Backbone interact. energy: 0.281 local terms energy: -222.504155 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -696.365943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.365943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.186142 (E_RNA) where: Base-Base interactions energy: -497.658 where: short stacking energy: -193.592 Base-Backbone interact. energy: -0.880 local terms energy: -199.648946 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -644.409818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.409818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.003780 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.212 local terms energy: -207.019084 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -633.799219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.799219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.797764 (E_RNA) where: Base-Base interactions energy: -445.274 where: short stacking energy: -177.250 Base-Backbone interact. energy: 0.926 local terms energy: -190.449955 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -591.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143395 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -149.431 Base-Backbone interact. energy: 1.028 local terms energy: -186.217572 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -866.240000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.240000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.348731 (E_RNA) where: Base-Base interactions energy: -614.963 where: short stacking energy: -251.137 Base-Backbone interact. energy: -1.335 local terms energy: -256.050467 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -850.724386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.724386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.461231 (E_RNA) where: Base-Base interactions energy: -601.831 where: short stacking energy: -236.172 Base-Backbone interact. energy: -1.003 local terms energy: -254.627094 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -802.813321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.813321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.796648 (E_RNA) where: Base-Base interactions energy: -570.779 where: short stacking energy: -235.875 Base-Backbone interact. energy: -2.952 local terms energy: -234.066414 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -801.120661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.120661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.151958 (E_RNA) where: Base-Base interactions energy: -544.007 where: short stacking energy: -227.301 Base-Backbone interact. energy: -1.619 local terms energy: -260.525750 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -741.802070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.802070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.411585 (E_RNA) where: Base-Base interactions energy: -523.263 where: short stacking energy: -212.231 Base-Backbone interact. energy: -0.064 local terms energy: -219.084863 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -744.548127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.548127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.187850 (E_RNA) where: Base-Base interactions energy: -520.412 where: short stacking energy: -210.290 Base-Backbone interact. energy: -0.779 local terms energy: -223.997000 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -695.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.536225 (E_RNA) where: Base-Base interactions energy: -476.913 where: short stacking energy: -196.247 Base-Backbone interact. energy: 0.096 local terms energy: -220.719415 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -653.736360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.736360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.655320 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -190.196 Base-Backbone interact. energy: -1.624 local terms energy: -212.561871 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -620.937113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.937113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.304628 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -173.141 Base-Backbone interact. energy: -1.243 local terms energy: -202.103580 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -612.903563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.903563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523926 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -170.075 Base-Backbone interact. energy: 0.878 local terms energy: -182.195074 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -862.191215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.191215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.032378 (E_RNA) where: Base-Base interactions energy: -610.255 where: short stacking energy: -252.373 Base-Backbone interact. energy: -0.988 local terms energy: -256.789324 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -843.658600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.658600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.732485 (E_RNA) where: Base-Base interactions energy: -583.180 where: short stacking energy: -236.102 Base-Backbone interact. energy: -1.312 local terms energy: -264.240628 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -792.250577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.250577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.751314 (E_RNA) where: Base-Base interactions energy: -555.671 where: short stacking energy: -212.442 Base-Backbone interact. energy: -1.125 local terms energy: -239.955818 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -759.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.426759 (E_RNA) where: Base-Base interactions energy: -535.697 where: short stacking energy: -223.518 Base-Backbone interact. energy: -1.228 local terms energy: -223.501296 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -792.559669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.559669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.225016 (E_RNA) where: Base-Base interactions energy: -553.314 where: short stacking energy: -236.389 Base-Backbone interact. energy: -1.491 local terms energy: -243.419900 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -777.027297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.027297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.687770 (E_RNA) where: Base-Base interactions energy: -534.207 where: short stacking energy: -213.697 Base-Backbone interact. energy: 1.673 local terms energy: -245.153910 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -652.882221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.882221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.277106 (E_RNA) where: Base-Base interactions energy: -464.013 where: short stacking energy: -177.670 Base-Backbone interact. energy: 0.883 local terms energy: -191.147779 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -669.758658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.758658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.537063 (E_RNA) where: Base-Base interactions energy: -453.849 where: short stacking energy: -190.947 Base-Backbone interact. energy: -1.681 local terms energy: -215.006809 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -629.997365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.997365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.767997 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -172.192 Base-Backbone interact. energy: -1.755 local terms energy: -205.594908 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -598.176809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.176809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084766 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.420 local terms energy: -183.126532 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -883.522428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.522428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.047705 (E_RNA) where: Base-Base interactions energy: -626.669 where: short stacking energy: -249.302 Base-Backbone interact. energy: -1.241 local terms energy: -261.137459 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -849.312958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.312958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.943411 (E_RNA) where: Base-Base interactions energy: -607.545 where: short stacking energy: -240.642 Base-Backbone interact. energy: -0.133 local terms energy: -248.264745 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -67.374 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -806.579454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.579454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.538107 (E_RNA) where: Base-Base interactions energy: -558.927 where: short stacking energy: -226.887 Base-Backbone interact. energy: -0.867 local terms energy: -251.744809 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -739.832367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.832367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.026357 (E_RNA) where: Base-Base interactions energy: -508.723 where: short stacking energy: -219.106 Base-Backbone interact. energy: -2.201 local terms energy: -230.102111 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -773.458709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.458709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.770417 (E_RNA) where: Base-Base interactions energy: -543.279 where: short stacking energy: -234.347 Base-Backbone interact. energy: -0.835 local terms energy: -232.657236 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -768.135172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.135172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.416966 (E_RNA) where: Base-Base interactions energy: -549.097 where: short stacking energy: -197.671 Base-Backbone interact. energy: -0.561 local terms energy: -219.759057 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -678.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.732356 (E_RNA) where: Base-Base interactions energy: -471.518 where: short stacking energy: -184.351 Base-Backbone interact. energy: -1.718 local terms energy: -206.496262 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -653.245295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.245295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.561046 (E_RNA) where: Base-Base interactions energy: -451.291 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.621 local terms energy: -202.648501 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -649.733236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.942449 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.372 local terms energy: -211.972390 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -595.835664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809483 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -151.815 Base-Backbone interact. energy: -1.169 local terms energy: -185.666359 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -874.237058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.237058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.284835 (E_RNA) where: Base-Base interactions energy: -615.998 where: short stacking energy: -242.454 Base-Backbone interact. energy: -2.450 local terms energy: -261.836766 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -843.706123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.706123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.706798 (E_RNA) where: Base-Base interactions energy: -588.157 where: short stacking energy: -238.475 Base-Backbone interact. energy: -0.543 local terms energy: -261.006254 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -818.349199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.349199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.254368 (E_RNA) where: Base-Base interactions energy: -559.945 where: short stacking energy: -244.903 Base-Backbone interact. energy: -1.078 local terms energy: -263.231403 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 5.905 (S_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: -782.597102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.597102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.587219 (E_RNA) where: Base-Base interactions energy: -534.573 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.476 local terms energy: -249.538274 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -720.719810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.719810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.626370 (E_RNA) where: Base-Base interactions energy: -494.180 where: short stacking energy: -218.241 Base-Backbone interact. energy: -2.814 local terms energy: -224.632814 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -762.066437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.066437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.814045 (E_RNA) where: Base-Base interactions energy: -545.372 where: short stacking energy: -212.666 Base-Backbone interact. energy: 0.469 local terms energy: -217.911371 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -681.630973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.630973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.317478 (E_RNA) where: Base-Base interactions energy: -467.808 where: short stacking energy: -201.939 Base-Backbone interact. energy: -2.156 local terms energy: -212.354003 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -678.810088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.810088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443437 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -201.227 Base-Backbone interact. energy: -0.825 local terms energy: -207.751254 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -634.919798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.919798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.760323 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -188.093 Base-Backbone interact. energy: -0.318 local terms energy: -192.220828 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -597.046396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672258 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -175.059 Base-Backbone interact. energy: -1.479 local terms energy: -182.233993 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -868.135258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.135258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.827782 (E_RNA) where: Base-Base interactions energy: -610.884 where: short stacking energy: -245.730 Base-Backbone interact. energy: -0.884 local terms energy: -262.060006 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -834.485736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.485736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.764868 (E_RNA) where: Base-Base interactions energy: -577.659 where: short stacking energy: -240.934 Base-Backbone interact. energy: -0.869 local terms energy: -262.236776 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -811.238528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.238528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.830964 (E_RNA) where: Base-Base interactions energy: -565.820 where: short stacking energy: -245.395 Base-Backbone interact. energy: -0.957 local terms energy: -250.054114 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 5.592 (S_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: -789.121565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.121565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.783550 (E_RNA) where: Base-Base interactions energy: -562.054 where: short stacking energy: -239.692 Base-Backbone interact. energy: -1.566 local terms energy: -229.163263 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -763.735491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.735491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.365336 (E_RNA) where: Base-Base interactions energy: -550.650 where: short stacking energy: -220.284 Base-Backbone interact. energy: -1.063 local terms energy: -212.652064 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -708.883099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.883099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.305903 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -204.640 Base-Backbone interact. energy: 0.804 local terms energy: -202.233036 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -678.275939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.275939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.176634 (E_RNA) where: Base-Base interactions energy: -469.518 where: short stacking energy: -188.090 Base-Backbone interact. energy: -2.089 local terms energy: -207.569712 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -678.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.986037 (E_RNA) where: Base-Base interactions energy: -463.292 where: short stacking energy: -178.918 Base-Backbone interact. energy: 1.685 local terms energy: -219.378438 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -653.031122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.031122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.151564 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -192.037 Base-Backbone interact. energy: -1.378 local terms energy: -204.222989 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -584.628588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231795 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -162.414 Base-Backbone interact. energy: 1.602 local terms energy: -177.412835 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 4.603 (S_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: 101 Temperature: 0.900000 Total energy: -881.871296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.871296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.325325 (E_RNA) where: Base-Base interactions energy: -626.077 where: short stacking energy: -249.277 Base-Backbone interact. energy: -0.919 local terms energy: -260.329830 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -832.824459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.824459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.103247 (E_RNA) where: Base-Base interactions energy: -577.842 where: short stacking energy: -238.285 Base-Backbone interact. energy: -2.180 local terms energy: -257.082159 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -816.720693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.720693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.986493 (E_RNA) where: Base-Base interactions energy: -568.727 where: short stacking energy: -229.776 Base-Backbone interact. energy: -0.704 local terms energy: -253.555774 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -786.804102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.804102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.387745 (E_RNA) where: Base-Base interactions energy: -561.928 where: short stacking energy: -232.140 Base-Backbone interact. energy: -0.959 local terms energy: -224.500846 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -758.721811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.721811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.057449 (E_RNA) where: Base-Base interactions energy: -526.644 where: short stacking energy: -215.402 Base-Backbone interact. energy: 1.228 local terms energy: -238.641800 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -699.192985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.192985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480260 (E_RNA) where: Base-Base interactions energy: -480.118 where: short stacking energy: -193.655 Base-Backbone interact. energy: 1.071 local terms energy: -221.432712 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -645.689327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.689327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.249512 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -176.294 Base-Backbone interact. energy: 1.285 local terms energy: -206.264307 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -695.284133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.284133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.389602 (E_RNA) where: Base-Base interactions energy: -480.204 where: short stacking energy: -201.740 Base-Backbone interact. energy: -1.857 local terms energy: -214.328464 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -631.906598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.906598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.743264 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -185.899 Base-Backbone interact. energy: -0.833 local terms energy: -192.227141 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -598.870293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983445 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.749 local terms energy: -198.128513 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -873.813518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.813518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.439589 (E_RNA) where: Base-Base interactions energy: -611.634 where: short stacking energy: -229.302 Base-Backbone interact. energy: -0.439 local terms energy: -268.367004 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 6.626 (S_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: 102 Temperature: 0.950000 Total energy: -846.963101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.963101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.606270 (E_RNA) where: Base-Base interactions energy: -580.154 where: short stacking energy: -250.286 Base-Backbone interact. energy: 0.731 local terms energy: -272.183207 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -812.757311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.757311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.752566 (E_RNA) where: Base-Base interactions energy: -550.386 where: short stacking energy: -230.764 Base-Backbone interact. energy: -0.658 local terms energy: -266.708599 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 4.995 (S_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: 102 Temperature: 1.050000 Total energy: -811.378157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.378157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.047160 (E_RNA) where: Base-Base interactions energy: -559.388 where: short stacking energy: -223.539 Base-Backbone interact. energy: -2.436 local terms energy: -250.223217 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -731.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.482175 (E_RNA) where: Base-Base interactions energy: -517.895 where: short stacking energy: -221.160 Base-Backbone interact. energy: 0.940 local terms energy: -215.527395 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -755.706723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.706723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.036995 (E_RNA) where: Base-Base interactions energy: -531.758 where: short stacking energy: -213.581 Base-Backbone interact. energy: 1.284 local terms energy: -230.562890 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -674.866544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.866544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.702792 (E_RNA) where: Base-Base interactions energy: -457.245 where: short stacking energy: -177.804 Base-Backbone interact. energy: -2.380 local terms energy: -217.077140 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -645.383762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.383762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.072790 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -183.491 Base-Backbone interact. energy: 0.534 local terms energy: -208.545480 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -625.912382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.912382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.195176 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.940 local terms energy: -196.974670 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -565.748976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396800 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -154.988 Base-Backbone interact. energy: 3.183 local terms energy: -175.418393 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -866.332880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.332880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.864164 (E_RNA) where: Base-Base interactions energy: -599.195 where: short stacking energy: -248.060 Base-Backbone interact. energy: 0.850 local terms energy: -273.519780 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -836.954823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.954823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.802123 (E_RNA) where: Base-Base interactions energy: -583.859 where: short stacking energy: -242.474 Base-Backbone interact. energy: -0.963 local terms energy: -256.980072 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -811.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.184959 (E_RNA) where: Base-Base interactions energy: -580.410 where: short stacking energy: -235.597 Base-Backbone interact. energy: -1.917 local terms energy: -234.858038 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -794.636135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.636135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.616190 (E_RNA) where: Base-Base interactions energy: -549.954 where: short stacking energy: -220.570 Base-Backbone interact. energy: 0.096 local terms energy: -245.758214 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -733.917296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.917296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.612519 (E_RNA) where: Base-Base interactions energy: -496.068 where: short stacking energy: -224.093 Base-Backbone interact. energy: 0.482 local terms energy: -239.026767 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -748.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.707320 (E_RNA) where: Base-Base interactions energy: -511.038 where: short stacking energy: -211.950 Base-Backbone interact. energy: -1.666 local terms energy: -240.003228 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -673.177186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.177186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.327299 (E_RNA) where: Base-Base interactions energy: -467.720 where: short stacking energy: -198.230 Base-Backbone interact. energy: -1.254 local terms energy: -205.352875 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -660.970053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.970053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.323102 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.383 local terms energy: -199.582594 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -665.403437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.403437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604076 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -188.453 Base-Backbone interact. energy: 0.227 local terms energy: -208.358259 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -591.110159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043769 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.442 local terms energy: -187.363712 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -845.059459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.059459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.464500 (E_RNA) where: Base-Base interactions energy: -603.903 where: short stacking energy: -237.994 Base-Backbone interact. energy: -0.749 local terms energy: -244.812245 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -816.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.109800 (E_RNA) where: Base-Base interactions energy: -567.615 where: short stacking energy: -242.255 Base-Backbone interact. energy: -1.500 local terms energy: -251.994751 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 4.696 (S_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: 104 Temperature: 1.000000 Total energy: -798.948600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.948600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.981076 (E_RNA) where: Base-Base interactions energy: -558.325 where: short stacking energy: -238.082 Base-Backbone interact. energy: -2.290 local terms energy: -243.366363 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -809.516498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.516498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.750520 (E_RNA) where: Base-Base interactions energy: -567.178 where: short stacking energy: -219.181 Base-Backbone interact. energy: -1.184 local terms energy: -243.389203 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -765.465870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.465870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.756369 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -228.910 Base-Backbone interact. energy: -1.151 local terms energy: -231.739498 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -71.314 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -694.694037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.694037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.877042 (E_RNA) where: Base-Base interactions energy: -484.905 where: short stacking energy: -195.470 Base-Backbone interact. energy: 0.489 local terms energy: -211.460715 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -695.693020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.693020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.132700 (E_RNA) where: Base-Base interactions energy: -480.759 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.878 local terms energy: -215.496159 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -645.057577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.057577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.181706 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -171.418 Base-Backbone interact. energy: 0.079 local terms energy: -204.982855 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -662.301670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.301670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.058477 (E_RNA) where: Base-Base interactions energy: -466.119 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.715 local terms energy: -201.224364 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -565.027435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821995 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.755 local terms energy: -177.893453 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -862.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.501823 (E_RNA) where: Base-Base interactions energy: -604.188 where: short stacking energy: -244.623 Base-Backbone interact. energy: -0.048 local terms energy: -264.266116 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -71.299 Dist. restrs. and SS energy: 5.984 (S_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: 105 Temperature: 0.950000 Total energy: -824.297365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.297365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.208657 (E_RNA) where: Base-Base interactions energy: -580.517 where: short stacking energy: -256.391 Base-Backbone interact. energy: -1.105 local terms energy: -247.587050 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -813.708443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.708443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.464934 (E_RNA) where: Base-Base interactions energy: -567.821 where: short stacking energy: -232.756 Base-Backbone interact. energy: -0.093 local terms energy: -250.550869 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -773.165840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.165840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.788157 (E_RNA) where: Base-Base interactions energy: -556.846 where: short stacking energy: -213.703 Base-Backbone interact. energy: -1.523 local terms energy: -215.418932 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -763.555979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.555979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.957773 (E_RNA) where: Base-Base interactions energy: -541.743 where: short stacking energy: -232.457 Base-Backbone interact. energy: -1.544 local terms energy: -225.671080 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -695.968098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.700447 (E_RNA) where: Base-Base interactions energy: -488.857 where: short stacking energy: -205.348 Base-Backbone interact. energy: -0.400 local terms energy: -207.444199 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -680.815946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.815946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.528417 (E_RNA) where: Base-Base interactions energy: -467.993 where: short stacking energy: -188.631 Base-Backbone interact. energy: 0.378 local terms energy: -213.914374 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -676.663051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.663051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.867353 (E_RNA) where: Base-Base interactions energy: -494.327 where: short stacking energy: -213.663 Base-Backbone interact. energy: 0.699 local terms energy: -190.239762 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -624.323053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.323053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.377574 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.968 local terms energy: -196.504222 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -607.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817987 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -169.361 Base-Backbone interact. energy: -2.334 local terms energy: -172.408110 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -854.976206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.976206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.770657 (E_RNA) where: Base-Base interactions energy: -601.500 where: short stacking energy: -255.099 Base-Backbone interact. energy: -1.515 local terms energy: -257.755171 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 5.794 (S_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: 106 Temperature: 0.950000 Total energy: -821.903077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.903077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.187820 (E_RNA) where: Base-Base interactions energy: -580.213 where: short stacking energy: -247.804 Base-Backbone interact. energy: -0.757 local terms energy: -246.217521 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -802.007733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.007733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.933830 (E_RNA) where: Base-Base interactions energy: -557.126 where: short stacking energy: -218.580 Base-Backbone interact. energy: -1.238 local terms energy: -251.569428 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 7.926 (S_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: 106 Temperature: 1.050000 Total energy: -795.223844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.223844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.940532 (E_RNA) where: Base-Base interactions energy: -556.527 where: short stacking energy: -222.319 Base-Backbone interact. energy: -0.072 local terms energy: -239.342179 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -780.509652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.509652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.236214 (E_RNA) where: Base-Base interactions energy: -542.365 where: short stacking energy: -223.496 Base-Backbone interact. energy: -2.021 local terms energy: -240.849908 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -714.624939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.624939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.024173 (E_RNA) where: Base-Base interactions energy: -485.755 where: short stacking energy: -222.275 Base-Backbone interact. energy: -0.916 local terms energy: -229.353270 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -687.937627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.937627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.812351 (E_RNA) where: Base-Base interactions energy: -464.430 where: short stacking energy: -198.195 Base-Backbone interact. energy: 1.996 local terms energy: -226.378561 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -691.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.846632 (E_RNA) where: Base-Base interactions energy: -500.564 where: short stacking energy: -190.696 Base-Backbone interact. energy: 1.114 local terms energy: -199.395989 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -607.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755741 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -163.458 Base-Backbone interact. energy: 0.502 local terms energy: -189.490322 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -558.094423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276509 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -158.903 Base-Backbone interact. energy: 0.612 local terms energy: -178.364800 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -847.638372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.638372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.108606 (E_RNA) where: Base-Base interactions energy: -594.764 where: short stacking energy: -252.557 Base-Backbone interact. energy: -2.034 local terms energy: -256.310205 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -77.492 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. 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: -838.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.371464 (E_RNA) where: Base-Base interactions energy: -592.353 where: short stacking energy: -239.340 Base-Backbone interact. energy: -0.292 local terms energy: -251.725891 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -807.200356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.200356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.690925 (E_RNA) where: Base-Base interactions energy: -576.563 where: short stacking energy: -232.933 Base-Backbone interact. energy: 0.274 local terms energy: -236.401780 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 5.491 (S_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: 107 Temperature: 1.050000 Total energy: -793.007410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.007410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.922676 (E_RNA) where: Base-Base interactions energy: -541.694 where: short stacking energy: -237.455 Base-Backbone interact. energy: -0.900 local terms energy: -256.328971 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -760.859486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.859486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.063314 (E_RNA) where: Base-Base interactions energy: -543.915 where: short stacking energy: -213.328 Base-Backbone interact. energy: -0.294 local terms energy: -217.854503 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -679.216585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.693632 (E_RNA) where: Base-Base interactions energy: -471.590 where: short stacking energy: -199.985 Base-Backbone interact. energy: 0.391 local terms energy: -208.495321 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -684.793840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.793840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.022662 (E_RNA) where: Base-Base interactions energy: -474.684 where: short stacking energy: -198.531 Base-Backbone interact. energy: -0.648 local terms energy: -211.691120 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -686.470615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.058305 (E_RNA) where: Base-Base interactions energy: -482.300 where: short stacking energy: -188.012 Base-Backbone interact. energy: -2.161 local terms energy: -208.596752 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -633.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.634852 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.575 local terms energy: -186.331235 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -595.895625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684351 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -165.123 Base-Backbone interact. energy: 0.023 local terms energy: -183.797325 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -849.166782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.166782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.902238 (E_RNA) where: Base-Base interactions energy: -593.107 where: short stacking energy: -233.178 Base-Backbone interact. energy: -2.519 local terms energy: -259.276476 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -67.811 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -832.742671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.742671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.561713 (E_RNA) where: Base-Base interactions energy: -586.750 where: short stacking energy: -247.021 Base-Backbone interact. energy: 3.369 local terms energy: -255.180611 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -804.602375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.602375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.880330 (E_RNA) where: Base-Base interactions energy: -553.018 where: short stacking energy: -236.145 Base-Backbone interact. energy: -1.753 local terms energy: -254.109068 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -792.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.082580 (E_RNA) where: Base-Base interactions energy: -557.481 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.616 local terms energy: -238.985629 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -769.507836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.507836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.937996 (E_RNA) where: Base-Base interactions energy: -543.357 where: short stacking energy: -216.339 Base-Backbone interact. energy: -1.487 local terms energy: -225.093351 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -702.937806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.937806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.116321 (E_RNA) where: Base-Base interactions energy: -483.586 where: short stacking energy: -204.876 Base-Backbone interact. energy: -0.227 local terms energy: -220.303473 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -658.481628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.481628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.315222 (E_RNA) where: Base-Base interactions energy: -459.135 where: short stacking energy: -191.939 Base-Backbone interact. energy: 2.031 local terms energy: -206.211903 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -692.555933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.555933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.444095 (E_RNA) where: Base-Base interactions energy: -500.004 where: short stacking energy: -213.715 Base-Backbone interact. energy: -1.941 local terms energy: -194.498992 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -630.682778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.342484 (E_RNA) where: Base-Base interactions energy: -408.845 where: short stacking energy: -162.407 Base-Backbone interact. energy: -1.459 local terms energy: -222.038008 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -575.046820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956367 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.477 local terms energy: -167.821310 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -848.765819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.765819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.075849 (E_RNA) where: Base-Base interactions energy: -600.712 where: short stacking energy: -246.825 Base-Backbone interact. energy: -1.493 local terms energy: -250.870408 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -823.650200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.650200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.247094 (E_RNA) where: Base-Base interactions energy: -585.006 where: short stacking energy: -241.363 Base-Backbone interact. energy: -1.286 local terms energy: -242.955781 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -805.265412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.265412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.000600 (E_RNA) where: Base-Base interactions energy: -577.385 where: short stacking energy: -242.902 Base-Backbone interact. energy: -1.866 local terms energy: -232.749797 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -779.870341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.870341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.569867 (E_RNA) where: Base-Base interactions energy: -538.306 where: short stacking energy: -231.826 Base-Backbone interact. energy: 0.581 local terms energy: -247.845630 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -744.460771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.460771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.734485 (E_RNA) where: Base-Base interactions energy: -530.377 where: short stacking energy: -209.010 Base-Backbone interact. energy: -2.912 local terms energy: -212.445190 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -693.412081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.412081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.900747 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -193.525 Base-Backbone interact. energy: -0.970 local terms energy: -215.989490 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -646.365228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.365228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.200577 (E_RNA) where: Base-Base interactions energy: -463.730 where: short stacking energy: -192.266 Base-Backbone interact. energy: -0.451 local terms energy: -183.019709 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -622.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.670881 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.658 local terms energy: -203.437254 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -704.554889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.554889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.048334 (E_RNA) where: Base-Base interactions energy: -484.551 where: short stacking energy: -183.822 Base-Backbone interact. energy: -4.742 local terms energy: -217.755454 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -551.849900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116297 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -159.931 Base-Backbone interact. energy: 0.007 local terms energy: -180.781946 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -855.847397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.847397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.399191 (E_RNA) where: Base-Base interactions energy: -586.105 where: short stacking energy: -242.820 Base-Backbone interact. energy: -0.078 local terms energy: -274.216461 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -818.993186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.993186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.521478 (E_RNA) where: Base-Base interactions energy: -567.294 where: short stacking energy: -239.036 Base-Backbone interact. energy: -1.075 local terms energy: -255.152874 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 4.528 (S_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: -814.162729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.162729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.586521 (E_RNA) where: Base-Base interactions energy: -570.477 where: short stacking energy: -243.483 Base-Backbone interact. energy: -0.650 local terms energy: -247.459169 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -791.536332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.536332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.890406 (E_RNA) where: Base-Base interactions energy: -552.507 where: short stacking energy: -229.119 Base-Backbone interact. energy: -0.522 local terms energy: -244.861558 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -727.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.203369 (E_RNA) where: Base-Base interactions energy: -516.525 where: short stacking energy: -204.901 Base-Backbone interact. energy: -0.756 local terms energy: -211.921764 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -688.332390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.332390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.108567 (E_RNA) where: Base-Base interactions energy: -473.826 where: short stacking energy: -192.766 Base-Backbone interact. energy: -0.972 local terms energy: -216.311473 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -676.358698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.358698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.514757 (E_RNA) where: Base-Base interactions energy: -464.090 where: short stacking energy: -200.724 Base-Backbone interact. energy: -0.727 local terms energy: -212.698168 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -629.565512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.565512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.392584 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -176.836 Base-Backbone interact. energy: -1.090 local terms energy: -198.294062 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -637.714086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.714086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.984555 (E_RNA) where: Base-Base interactions energy: -449.667 where: short stacking energy: -191.118 Base-Backbone interact. energy: -0.395 local terms energy: -193.921795 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -579.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464211 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.808 local terms energy: -183.344123 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -839.775946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.775946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.283237 (E_RNA) where: Base-Base interactions energy: -601.607 where: short stacking energy: -253.429 Base-Backbone interact. energy: -0.630 local terms energy: -243.046847 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -815.248076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.248076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.988630 (E_RNA) where: Base-Base interactions energy: -563.914 where: short stacking energy: -248.056 Base-Backbone interact. energy: 0.164 local terms energy: -257.238683 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: 5.741 (S_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: -810.244120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.244120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.256786 (E_RNA) where: Base-Base interactions energy: -573.070 where: short stacking energy: -234.034 Base-Backbone interact. energy: 0.359 local terms energy: -242.545886 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: 5.013 (S_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: 111 Temperature: 1.050000 Total energy: -741.937055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.937055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.332078 (E_RNA) where: Base-Base interactions energy: -530.404 where: short stacking energy: -201.867 Base-Backbone interact. energy: 1.295 local terms energy: -214.222856 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -773.568665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.568665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.976548 (E_RNA) where: Base-Base interactions energy: -544.742 where: short stacking energy: -227.885 Base-Backbone interact. energy: 2.095 local terms energy: -237.329337 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -720.481706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.481706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.710829 (E_RNA) where: Base-Base interactions energy: -497.532 where: short stacking energy: -201.397 Base-Backbone interact. energy: -1.457 local terms energy: -222.721309 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -672.963599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.963599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.462457 (E_RNA) where: Base-Base interactions energy: -475.910 where: short stacking energy: -191.427 Base-Backbone interact. energy: 0.389 local terms energy: -198.941667 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -672.868091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.868091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.275554 (E_RNA) where: Base-Base interactions energy: -476.964 where: short stacking energy: -183.032 Base-Backbone interact. energy: 1.128 local terms energy: -200.439593 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -613.572074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.572074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.665127 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -161.139 Base-Backbone interact. energy: -1.741 local terms energy: -179.312760 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -581.427747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489918 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.498 local terms energy: -185.975638 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -833.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.622029 (E_RNA) where: Base-Base interactions energy: -576.931 where: short stacking energy: -251.863 Base-Backbone interact. energy: -1.436 local terms energy: -260.255119 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -820.643211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.643211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.153238 (E_RNA) where: Base-Base interactions energy: -572.065 where: short stacking energy: -241.644 Base-Backbone interact. energy: -0.924 local terms energy: -254.163544 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -813.394951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.394951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.581082 (E_RNA) where: Base-Base interactions energy: -570.090 where: short stacking energy: -237.532 Base-Backbone interact. energy: -2.175 local terms energy: -245.316146 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -744.304948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.304948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.464742 (E_RNA) where: Base-Base interactions energy: -533.049 where: short stacking energy: -205.850 Base-Backbone interact. energy: -0.244 local terms energy: -212.172255 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -749.567275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.567275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.482124 (E_RNA) where: Base-Base interactions energy: -530.760 where: short stacking energy: -215.844 Base-Backbone interact. energy: -1.250 local terms energy: -218.471631 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -742.588032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.588032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.762308 (E_RNA) where: Base-Base interactions energy: -531.731 where: short stacking energy: -218.893 Base-Backbone interact. energy: -1.716 local terms energy: -216.315694 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -687.573171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.573171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.079659 (E_RNA) where: Base-Base interactions energy: -483.655 where: short stacking energy: -193.106 Base-Backbone interact. energy: 0.925 local terms energy: -208.349053 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -680.199087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.199087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.720873 (E_RNA) where: Base-Base interactions energy: -464.162 where: short stacking energy: -183.447 Base-Backbone interact. energy: -0.525 local terms energy: -216.033859 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -597.013347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597036 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -175.161 Base-Backbone interact. energy: 0.961 local terms energy: -179.984271 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 5.584 (S_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: 112 Temperature: 1.350000 Total energy: -579.640701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102571 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -168.130 Base-Backbone interact. energy: 2.125 local terms energy: -180.825139 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -834.635973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.635973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.778646 (E_RNA) where: Base-Base interactions energy: -591.721 where: short stacking energy: -264.132 Base-Backbone interact. energy: -0.880 local terms energy: -247.178183 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -817.270523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.270523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.723371 (E_RNA) where: Base-Base interactions energy: -582.270 where: short stacking energy: -229.611 Base-Backbone interact. energy: -0.854 local terms energy: -238.599196 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -819.600148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.600148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.588501 (E_RNA) where: Base-Base interactions energy: -574.321 where: short stacking energy: -232.051 Base-Backbone interact. energy: -2.355 local terms energy: -247.913183 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 4.988 (S_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: 113 Temperature: 1.050000 Total energy: -766.570220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.570220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.946754 (E_RNA) where: Base-Base interactions energy: -539.286 where: short stacking energy: -201.750 Base-Backbone interact. energy: -1.551 local terms energy: -228.108927 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -759.937502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.846133 (E_RNA) where: Base-Base interactions energy: -527.966 where: short stacking energy: -217.676 Base-Backbone interact. energy: -0.686 local terms energy: -232.194400 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -758.935468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.210916 (E_RNA) where: Base-Base interactions energy: -535.161 where: short stacking energy: -214.969 Base-Backbone interact. energy: -0.613 local terms energy: -229.436268 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -698.971793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.971793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.447357 (E_RNA) where: Base-Base interactions energy: -486.849 where: short stacking energy: -199.435 Base-Backbone interact. energy: -1.666 local terms energy: -213.932840 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -618.814281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.027109 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -184.558 Base-Backbone interact. energy: -1.654 local terms energy: -199.735430 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -636.523991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.523991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652193 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -169.518 Base-Backbone interact. energy: 2.159 local terms energy: -210.743834 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -595.322447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148974 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -156.920 Base-Backbone interact. energy: 2.494 local terms energy: -196.589350 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -844.236787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.236787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.816458 (E_RNA) where: Base-Base interactions energy: -594.151 where: short stacking energy: -261.158 Base-Backbone interact. energy: -2.477 local terms energy: -253.188419 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 5.580 (S_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: 114 Temperature: 0.950000 Total energy: -811.556919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.556919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.744471 (E_RNA) where: Base-Base interactions energy: -567.751 where: short stacking energy: -238.712 Base-Backbone interact. energy: 0.734 local terms energy: -251.727393 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -825.575162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.575162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.463555 (E_RNA) where: Base-Base interactions energy: -586.546 where: short stacking energy: -249.144 Base-Backbone interact. energy: 1.676 local terms energy: -245.593072 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 4.888 (S_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: 114 Temperature: 1.050000 Total energy: -764.989154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.989154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.457871 (E_RNA) where: Base-Base interactions energy: -545.628 where: short stacking energy: -213.218 Base-Backbone interact. energy: -2.745 local terms energy: -219.084466 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -754.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.487417 (E_RNA) where: Base-Base interactions energy: -531.850 where: short stacking energy: -219.631 Base-Backbone interact. energy: -1.889 local terms energy: -226.748325 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -749.368602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.368602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.457691 (E_RNA) where: Base-Base interactions energy: -538.398 where: short stacking energy: -210.998 Base-Backbone interact. energy: 0.918 local terms energy: -212.977886 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -659.039631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.039631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.658667 (E_RNA) where: Base-Base interactions energy: -465.451 where: short stacking energy: -181.958 Base-Backbone interact. energy: -0.150 local terms energy: -196.057441 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -679.998657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.998657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.122168 (E_RNA) where: Base-Base interactions energy: -480.942 where: short stacking energy: -203.861 Base-Backbone interact. energy: -1.292 local terms energy: -199.888335 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -650.044661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.044661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.068105 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.825 local terms energy: -191.193375 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -607.828599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357015 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.112 local terms energy: -185.092799 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -875.236143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.236143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.766025 (E_RNA) where: Base-Base interactions energy: -612.907 where: short stacking energy: -258.624 Base-Backbone interact. energy: -1.847 local terms energy: -268.011275 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -837.222290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.222290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.810345 (E_RNA) where: Base-Base interactions energy: -577.283 where: short stacking energy: -250.744 Base-Backbone interact. energy: -1.324 local terms energy: -264.203873 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -806.151891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.151891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.637311 (E_RNA) where: Base-Base interactions energy: -560.229 where: short stacking energy: -241.796 Base-Backbone interact. energy: -1.588 local terms energy: -248.819955 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -766.294025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.396021 (E_RNA) where: Base-Base interactions energy: -539.458 where: short stacking energy: -209.575 Base-Backbone interact. energy: -0.056 local terms energy: -228.882275 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -765.895337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.895337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.439418 (E_RNA) where: Base-Base interactions energy: -536.816 where: short stacking energy: -212.118 Base-Backbone interact. energy: 0.468 local terms energy: -236.091156 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -739.192932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.192932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.654585 (E_RNA) where: Base-Base interactions energy: -514.624 where: short stacking energy: -218.353 Base-Backbone interact. energy: -0.594 local terms energy: -224.436425 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -657.424965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.424965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.935273 (E_RNA) where: Base-Base interactions energy: -462.929 where: short stacking energy: -182.562 Base-Backbone interact. energy: -1.825 local terms energy: -196.181031 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -668.408298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.408298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.283716 (E_RNA) where: Base-Base interactions energy: -469.840 where: short stacking energy: -177.752 Base-Backbone interact. energy: -0.613 local terms energy: -198.830261 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -638.093861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.093861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.402279 (E_RNA) where: Base-Base interactions energy: -450.801 where: short stacking energy: -192.753 Base-Backbone interact. energy: -1.604 local terms energy: -185.996848 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -604.212335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.212335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646896 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -158.406 Base-Backbone interact. energy: 0.336 local terms energy: -195.852145 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -856.003998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.003998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.338724 (E_RNA) where: Base-Base interactions energy: -584.776 where: short stacking energy: -252.523 Base-Backbone interact. energy: -0.774 local terms energy: -276.789148 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -844.623454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.623454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.180901 (E_RNA) where: Base-Base interactions energy: -596.216 where: short stacking energy: -255.690 Base-Backbone interact. energy: -2.290 local terms energy: -250.674687 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -810.778112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.778112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.576797 (E_RNA) where: Base-Base interactions energy: -568.632 where: short stacking energy: -234.258 Base-Backbone interact. energy: -2.381 local terms energy: -240.563559 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -802.415267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.415267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.998435 (E_RNA) where: Base-Base interactions energy: -565.231 where: short stacking energy: -236.817 Base-Backbone interact. energy: -1.489 local terms energy: -240.278390 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: 4.583 (S_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: 116 Temperature: 1.100000 Total energy: -757.897394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.897394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.825262 (E_RNA) where: Base-Base interactions energy: -543.042 where: short stacking energy: -218.035 Base-Backbone interact. energy: 0.873 local terms energy: -221.655331 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 5.928 (S_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: 116 Temperature: 1.150000 Total energy: -727.174905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.174905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.801297 (E_RNA) where: Base-Base interactions energy: -500.468 where: short stacking energy: -205.444 Base-Backbone interact. energy: -0.499 local terms energy: -227.833908 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -654.837147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.343768 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -170.471 Base-Backbone interact. energy: -1.045 local terms energy: -212.515240 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -610.814302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.469413 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -180.496 Base-Backbone interact. energy: 0.924 local terms energy: -174.678832 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -612.387571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.899128 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -174.189 Base-Backbone interact. energy: 0.156 local terms energy: -185.152511 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -603.863409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681562 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -168.845 Base-Backbone interact. energy: 0.456 local terms energy: -201.685471 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -846.990937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.990937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.509082 (E_RNA) where: Base-Base interactions energy: -596.276 where: short stacking energy: -250.673 Base-Backbone interact. energy: -0.155 local terms energy: -256.078032 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -832.070423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.070423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.521401 (E_RNA) where: Base-Base interactions energy: -599.880 where: short stacking energy: -235.685 Base-Backbone interact. energy: -1.024 local terms energy: -233.617350 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -825.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.654981 (E_RNA) where: Base-Base interactions energy: -581.188 where: short stacking energy: -244.399 Base-Backbone interact. energy: -0.121 local terms energy: -250.345666 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -779.987797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.686764 (E_RNA) where: Base-Base interactions energy: -545.968 where: short stacking energy: -228.019 Base-Backbone interact. energy: 1.663 local terms energy: -240.381442 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -754.515609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.515609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.819156 (E_RNA) where: Base-Base interactions energy: -536.595 where: short stacking energy: -223.611 Base-Backbone interact. energy: -0.923 local terms energy: -222.301545 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 5.304 (S_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: 117 Temperature: 1.150000 Total energy: -713.765022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.765022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.792475 (E_RNA) where: Base-Base interactions energy: -502.911 where: short stacking energy: -221.103 Base-Backbone interact. energy: 1.017 local terms energy: -212.897712 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -680.965250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.965250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.887499 (E_RNA) where: Base-Base interactions energy: -455.122 where: short stacking energy: -182.882 Base-Backbone interact. energy: -1.731 local terms energy: -227.034779 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 2.922 (S_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: 117 Temperature: 1.250000 Total energy: -636.411669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.411669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.380608 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.042 local terms energy: -197.799318 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 7.969 (S_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: 117 Temperature: 1.300000 Total energy: -608.109277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480575 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -170.573 Base-Backbone interact. energy: -2.297 local terms energy: -184.432439 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -607.244702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197092 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -167.253 Base-Backbone interact. energy: 1.024 local terms energy: -193.336337 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -860.417084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.254423 (E_RNA) where: Base-Base interactions energy: -599.676 where: short stacking energy: -248.057 Base-Backbone interact. energy: 0.368 local terms energy: -266.946438 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -834.773465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.773465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.596005 (E_RNA) where: Base-Base interactions energy: -598.862 where: short stacking energy: -230.713 Base-Backbone interact. energy: -0.793 local terms energy: -236.940979 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 1.823 (S_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: -811.747980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.747980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.173871 (E_RNA) where: Base-Base interactions energy: -557.235 where: short stacking energy: -238.985 Base-Backbone interact. energy: -1.277 local terms energy: -258.662642 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -796.685902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.685902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.274364 (E_RNA) where: Base-Base interactions energy: -555.070 where: short stacking energy: -232.189 Base-Backbone interact. energy: -2.549 local terms energy: -244.655636 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -69.532 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -749.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.382785 (E_RNA) where: Base-Base interactions energy: -508.804 where: short stacking energy: -221.414 Base-Backbone interact. energy: -1.532 local terms energy: -240.047359 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -740.704576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.704576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.552049 (E_RNA) where: Base-Base interactions energy: -518.828 where: short stacking energy: -202.569 Base-Backbone interact. energy: 1.099 local terms energy: -228.822943 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 5.847 (S_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: 118 Temperature: 1.200000 Total energy: -684.503759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.503759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.179889 (E_RNA) where: Base-Base interactions energy: -491.716 where: short stacking energy: -191.643 Base-Backbone interact. energy: -1.028 local terms energy: -193.436226 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -653.724933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.724933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.144151 (E_RNA) where: Base-Base interactions energy: -458.208 where: short stacking energy: -192.204 Base-Backbone interact. energy: -0.842 local terms energy: -201.093279 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -590.366923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288928 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -174.806 Base-Backbone interact. energy: 0.680 local terms energy: -171.443818 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -612.534508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.072418 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.990 local terms energy: -193.719412 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -863.936568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.936568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.485769 (E_RNA) where: Base-Base interactions energy: -593.004 where: short stacking energy: -239.070 Base-Backbone interact. energy: -2.336 local terms energy: -274.145694 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -840.985129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.985129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.620161 (E_RNA) where: Base-Base interactions energy: -605.764 where: short stacking energy: -262.963 Base-Backbone interact. energy: -1.418 local terms energy: -238.437748 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -782.532738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.532738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.703114 (E_RNA) where: Base-Base interactions energy: -542.284 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.143 local terms energy: -241.275802 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -798.681009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.681009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.819671 (E_RNA) where: Base-Base interactions energy: -554.818 where: short stacking energy: -226.591 Base-Backbone interact. energy: -2.070 local terms energy: -246.931977 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -722.583635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.583635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.091654 (E_RNA) where: Base-Base interactions energy: -500.403 where: short stacking energy: -221.758 Base-Backbone interact. energy: -1.649 local terms energy: -221.039264 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -709.389001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.389001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.109862 (E_RNA) where: Base-Base interactions energy: -515.431 where: short stacking energy: -201.615 Base-Backbone interact. energy: -1.156 local terms energy: -193.522793 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -729.777234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.777234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721968 (E_RNA) where: Base-Base interactions energy: -510.435 where: short stacking energy: -214.591 Base-Backbone interact. energy: 0.943 local terms energy: -226.229735 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -630.362837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.362837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.801578 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.394 local terms energy: -201.782981 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 2.439 (S_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: 119 Temperature: 1.300000 Total energy: -591.648079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116910 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -156.923 Base-Backbone interact. energy: -1.868 local terms energy: -191.055339 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -603.533333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943196 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -183.386 Base-Backbone interact. energy: -0.682 local terms energy: -177.164240 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -864.648406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.648406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.046427 (E_RNA) where: Base-Base interactions energy: -607.761 where: short stacking energy: -248.213 Base-Backbone interact. energy: -0.558 local terms energy: -261.727392 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -849.170871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.170871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.229106 (E_RNA) where: Base-Base interactions energy: -580.006 where: short stacking energy: -246.668 Base-Backbone interact. energy: -1.531 local terms energy: -272.691927 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -79.395 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -809.842370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.842370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.454759 (E_RNA) where: Base-Base interactions energy: -550.413 where: short stacking energy: -236.689 Base-Backbone interact. energy: -1.789 local terms energy: -262.252997 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 4.612 (S_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: 120 Temperature: 1.050000 Total energy: -770.221365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.221365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.425775 (E_RNA) where: Base-Base interactions energy: -543.599 where: short stacking energy: -208.254 Base-Backbone interact. energy: 2.162 local terms energy: -231.989319 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -725.987479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.987479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.874747 (E_RNA) where: Base-Base interactions energy: -509.935 where: short stacking energy: -206.625 Base-Backbone interact. energy: -0.639 local terms energy: -216.301303 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -720.024038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.024038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.844816 (E_RNA) where: Base-Base interactions energy: -504.801 where: short stacking energy: -193.407 Base-Backbone interact. energy: -1.328 local terms energy: -214.715584 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -737.650369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.650369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.522505 (E_RNA) where: Base-Base interactions energy: -519.844 where: short stacking energy: -212.804 Base-Backbone interact. energy: -0.818 local terms energy: -219.861289 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -633.268108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.268108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.284545 (E_RNA) where: Base-Base interactions energy: -454.976 where: short stacking energy: -176.008 Base-Backbone interact. energy: 3.347 local terms energy: -185.655631 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -626.124295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.124295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181482 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.682 local terms energy: -196.315331 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -582.010005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544289 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.933 local terms energy: -171.809589 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -846.388141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.388141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.474471 (E_RNA) where: Base-Base interactions energy: -576.912 where: short stacking energy: -241.359 Base-Backbone interact. energy: 1.836 local terms energy: -276.397938 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -840.439992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.439992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.169455 (E_RNA) where: Base-Base interactions energy: -589.976 where: short stacking energy: -243.566 Base-Backbone interact. energy: -0.567 local terms energy: -255.626009 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -821.014587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.014587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.832559 (E_RNA) where: Base-Base interactions energy: -587.604 where: short stacking energy: -247.182 Base-Backbone interact. energy: 4.869 local terms energy: -243.098106 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -763.497334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.497334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.473605 (E_RNA) where: Base-Base interactions energy: -540.745 where: short stacking energy: -232.034 Base-Backbone interact. energy: -1.127 local terms energy: -223.602000 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 1.976 (S_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: 121 Temperature: 1.100000 Total energy: -753.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.588699 (E_RNA) where: Base-Base interactions energy: -514.649 where: short stacking energy: -217.483 Base-Backbone interact. energy: 1.418 local terms energy: -241.358192 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -721.472056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.472056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.142440 (E_RNA) where: Base-Base interactions energy: -492.368 where: short stacking energy: -192.930 Base-Backbone interact. energy: 0.247 local terms energy: -230.021088 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -732.749293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.749293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.536721 (E_RNA) where: Base-Base interactions energy: -516.246 where: short stacking energy: -210.761 Base-Backbone interact. energy: -0.134 local terms energy: -218.156826 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -630.405478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.405478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.991764 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -180.891 Base-Backbone interact. energy: -1.465 local terms energy: -202.205537 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -622.067152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.067152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.152331 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -167.006 Base-Backbone interact. energy: -1.066 local terms energy: -190.245108 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 1.085 (S_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: 121 Temperature: 1.350000 Total energy: -572.969759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079364 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -166.049 Base-Backbone interact. energy: -1.227 local terms energy: -186.487182 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -852.812469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.812469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.020696 (E_RNA) where: Base-Base interactions energy: -593.428 where: short stacking energy: -252.222 Base-Backbone interact. energy: -2.250 local terms energy: -262.342349 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -77.771 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -857.739349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.739349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.217968 (E_RNA) where: Base-Base interactions energy: -591.502 where: short stacking energy: -233.273 Base-Backbone interact. energy: -2.683 local terms energy: -269.033537 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -834.605195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.605195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.466814 (E_RNA) where: Base-Base interactions energy: -583.484 where: short stacking energy: -246.909 Base-Backbone interact. energy: -1.681 local terms energy: -254.301659 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -753.616445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.616445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.636419 (E_RNA) where: Base-Base interactions energy: -547.069 where: short stacking energy: -223.668 Base-Backbone interact. energy: -0.533 local terms energy: -211.034835 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -771.964926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.964926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.861642 (E_RNA) where: Base-Base interactions energy: -541.708 where: short stacking energy: -222.301 Base-Backbone interact. energy: -2.313 local terms energy: -228.840314 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -717.352790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.352790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.059276 (E_RNA) where: Base-Base interactions energy: -516.948 where: short stacking energy: -203.010 Base-Backbone interact. energy: -0.981 local terms energy: -207.129662 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 7.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -693.512422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.512422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.998856 (E_RNA) where: Base-Base interactions energy: -479.658 where: short stacking energy: -204.236 Base-Backbone interact. energy: -0.228 local terms energy: -216.112221 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -650.262524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.262524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.207068 (E_RNA) where: Base-Base interactions energy: -461.381 where: short stacking energy: -200.187 Base-Backbone interact. energy: -0.018 local terms energy: -194.808703 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -657.874845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.874845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.237925 (E_RNA) where: Base-Base interactions energy: -459.975 where: short stacking energy: -191.453 Base-Backbone interact. energy: -0.773 local terms energy: -197.489368 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -568.858577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404955 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -158.481 Base-Backbone interact. energy: -2.068 local terms energy: -190.061975 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -840.433356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.433356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.748850 (E_RNA) where: Base-Base interactions energy: -585.389 where: short stacking energy: -246.818 Base-Backbone interact. energy: 1.576 local terms energy: -261.935430 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -856.554482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.554482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.510314 (E_RNA) where: Base-Base interactions energy: -599.050 where: short stacking energy: -234.232 Base-Backbone interact. energy: -0.653 local terms energy: -262.806819 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -822.267006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.267006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.486622 (E_RNA) where: Base-Base interactions energy: -571.603 where: short stacking energy: -228.536 Base-Backbone interact. energy: -3.061 local terms energy: -252.822398 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -72.366 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -771.144504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.144504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.880533 (E_RNA) where: Base-Base interactions energy: -541.979 where: short stacking energy: -209.256 Base-Backbone interact. energy: -1.783 local terms energy: -228.118902 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -746.568876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.568876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.493249 (E_RNA) where: Base-Base interactions energy: -519.481 where: short stacking energy: -204.042 Base-Backbone interact. energy: 0.689 local terms energy: -228.701433 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -719.533534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.533534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.620282 (E_RNA) where: Base-Base interactions energy: -503.225 where: short stacking energy: -209.578 Base-Backbone interact. energy: -0.500 local terms energy: -216.894652 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -689.509021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.509021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.136249 (E_RNA) where: Base-Base interactions energy: -473.347 where: short stacking energy: -184.772 Base-Backbone interact. energy: 0.213 local terms energy: -219.002866 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -674.964182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.964182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.883274 (E_RNA) where: Base-Base interactions energy: -473.668 where: short stacking energy: -197.140 Base-Backbone interact. energy: -1.242 local terms energy: -200.972827 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -613.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.595035 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.404 local terms energy: -204.131419 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 4.672 (S_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: 123 Temperature: 1.350000 Total energy: -592.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716689 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -161.575 Base-Backbone interact. energy: 1.605 local terms energy: -190.851949 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -879.941052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.941052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.343045 (E_RNA) where: Base-Base interactions energy: -619.137 where: short stacking energy: -263.034 Base-Backbone interact. energy: -3.180 local terms energy: -263.025997 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -819.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.505111 (E_RNA) where: Base-Base interactions energy: -563.709 where: short stacking energy: -248.213 Base-Backbone interact. energy: -1.253 local terms energy: -260.543065 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 5.782 (S_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: 124 Temperature: 1.000000 Total energy: -811.709856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.709856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.921917 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -231.610 Base-Backbone interact. energy: -0.850 local terms energy: -258.006501 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -798.038665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.038665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.935716 (E_RNA) where: Base-Base interactions energy: -563.406 where: short stacking energy: -222.082 Base-Backbone interact. energy: -0.171 local terms energy: -235.357927 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -737.676218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.676218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.500261 (E_RNA) where: Base-Base interactions energy: -515.656 where: short stacking energy: -212.778 Base-Backbone interact. energy: -0.215 local terms energy: -222.628641 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -712.227932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.227932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.125361 (E_RNA) where: Base-Base interactions energy: -502.615 where: short stacking energy: -206.081 Base-Backbone interact. energy: -1.590 local terms energy: -208.920329 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -705.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.498021 (E_RNA) where: Base-Base interactions energy: -482.953 where: short stacking energy: -210.010 Base-Backbone interact. energy: 7.713 local terms energy: -233.257629 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -666.348686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.348686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.047600 (E_RNA) where: Base-Base interactions energy: -457.573 where: short stacking energy: -199.796 Base-Backbone interact. energy: -0.130 local terms energy: -210.344992 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -576.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214470 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -162.093 Base-Backbone interact. energy: -1.583 local terms energy: -182.416684 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -594.460266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213343 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -168.797 Base-Backbone interact. energy: 0.102 local terms energy: -197.920215 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -877.693505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.693505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.743556 (E_RNA) where: Base-Base interactions energy: -614.243 where: short stacking energy: -246.357 Base-Backbone interact. energy: 0.315 local terms energy: -269.815055 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -844.726737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.726737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.426989 (E_RNA) where: Base-Base interactions energy: -599.643 where: short stacking energy: -248.953 Base-Backbone interact. energy: 5.676 local terms energy: -255.459427 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -72.506 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -822.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.258654 (E_RNA) where: Base-Base interactions energy: -576.659 where: short stacking energy: -249.237 Base-Backbone interact. energy: -1.514 local terms energy: -250.085601 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -783.065387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.477354 (E_RNA) where: Base-Base interactions energy: -547.272 where: short stacking energy: -207.206 Base-Backbone interact. energy: -1.233 local terms energy: -234.973028 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -725.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.514720 (E_RNA) where: Base-Base interactions energy: -506.283 where: short stacking energy: -200.459 Base-Backbone interact. energy: 0.135 local terms energy: -219.366250 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -733.380550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.380550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.348678 (E_RNA) where: Base-Base interactions energy: -507.868 where: short stacking energy: -207.918 Base-Backbone interact. energy: 1.670 local terms energy: -228.150192 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -734.324479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.324479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.631191 (E_RNA) where: Base-Base interactions energy: -507.282 where: short stacking energy: -217.914 Base-Backbone interact. energy: 3.864 local terms energy: -233.213787 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -663.230456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.230456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.571089 (E_RNA) where: Base-Base interactions energy: -450.429 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.583 local terms energy: -213.559116 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -574.740560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347422 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.762 local terms energy: -195.743551 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -611.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.886794 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.664 local terms energy: -195.422330 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -840.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.234569 (E_RNA) where: Base-Base interactions energy: -584.466 where: short stacking energy: -261.024 Base-Backbone interact. energy: -1.839 local terms energy: -259.929329 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -849.650749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.650749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.671112 (E_RNA) where: Base-Base interactions energy: -602.402 where: short stacking energy: -251.531 Base-Backbone interact. energy: -1.155 local terms energy: -253.114048 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -833.376985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.376985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.720491 (E_RNA) where: Base-Base interactions energy: -573.157 where: short stacking energy: -247.687 Base-Backbone interact. energy: 0.227 local terms energy: -265.789773 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -773.048196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.048196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.871139 (E_RNA) where: Base-Base interactions energy: -535.189 where: short stacking energy: -215.602 Base-Backbone interact. energy: 1.063 local terms energy: -239.745014 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -779.858151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.858151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.057737 (E_RNA) where: Base-Base interactions energy: -543.643 where: short stacking energy: -229.804 Base-Backbone interact. energy: -2.454 local terms energy: -234.961499 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -717.680317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.680317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.882681 (E_RNA) where: Base-Base interactions energy: -489.187 where: short stacking energy: -218.029 Base-Backbone interact. energy: -1.070 local terms energy: -230.625864 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -722.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.241941 (E_RNA) where: Base-Base interactions energy: -517.883 where: short stacking energy: -217.085 Base-Backbone interact. energy: -0.112 local terms energy: -207.246641 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -657.113762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.113762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.518138 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -182.737 Base-Backbone interact. energy: -1.238 local terms energy: -210.631510 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -616.644385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.644385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.968056 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -152.192 Base-Backbone interact. energy: 0.580 local terms energy: -216.242670 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -561.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.510786 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.899 local terms energy: -178.782106 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -858.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.905472 (E_RNA) where: Base-Base interactions energy: -589.580 where: short stacking energy: -244.183 Base-Backbone interact. energy: -3.723 local terms energy: -271.602363 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -844.313648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.313648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.466616 (E_RNA) where: Base-Base interactions energy: -581.103 where: short stacking energy: -241.173 Base-Backbone interact. energy: -0.650 local terms energy: -268.714005 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -819.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.467517 (E_RNA) where: Base-Base interactions energy: -586.614 where: short stacking energy: -246.458 Base-Backbone interact. energy: -0.661 local terms energy: -238.192950 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -775.106907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.106907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.481399 (E_RNA) where: Base-Base interactions energy: -528.824 where: short stacking energy: -214.889 Base-Backbone interact. energy: 0.029 local terms energy: -246.686547 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -757.140492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.140492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.332596 (E_RNA) where: Base-Base interactions energy: -544.753 where: short stacking energy: -218.095 Base-Backbone interact. energy: -2.673 local terms energy: -210.906432 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -732.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.069598 (E_RNA) where: Base-Base interactions energy: -515.189 where: short stacking energy: -219.028 Base-Backbone interact. energy: 2.589 local terms energy: -220.469439 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -721.652377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.652377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.678355 (E_RNA) where: Base-Base interactions energy: -529.850 where: short stacking energy: -209.938 Base-Backbone interact. energy: -0.110 local terms energy: -194.717773 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -681.977853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.977853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.810530 (E_RNA) where: Base-Base interactions energy: -498.557 where: short stacking energy: -177.482 Base-Backbone interact. energy: -1.295 local terms energy: -182.959453 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -591.625163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614554 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.117 local terms energy: -191.704164 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -583.838685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150369 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -161.133 Base-Backbone interact. energy: -1.398 local terms energy: -193.288980 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -849.557482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.557482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.751075 (E_RNA) where: Base-Base interactions energy: -591.514 where: short stacking energy: -253.242 Base-Backbone interact. energy: -1.194 local terms energy: -264.042238 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -70.479 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -828.922295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.922295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.769940 (E_RNA) where: Base-Base interactions energy: -573.471 where: short stacking energy: -235.684 Base-Backbone interact. energy: -3.198 local terms energy: -257.100677 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: 4.848 (S_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: 128 Temperature: 1.000000 Total energy: -823.802853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.802853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.136754 (E_RNA) where: Base-Base interactions energy: -591.274 where: short stacking energy: -240.018 Base-Backbone interact. energy: -1.105 local terms energy: -237.757482 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -784.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.001994 (E_RNA) where: Base-Base interactions energy: -548.838 where: short stacking energy: -235.179 Base-Backbone interact. energy: -0.206 local terms energy: -235.957934 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -769.402686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.402686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.284521 (E_RNA) where: Base-Base interactions energy: -528.882 where: short stacking energy: -221.151 Base-Backbone interact. energy: -1.175 local terms energy: -240.227652 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -734.274415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.274415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.330304 (E_RNA) where: Base-Base interactions energy: -504.308 where: short stacking energy: -212.698 Base-Backbone interact. energy: -1.247 local terms energy: -230.775464 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -723.572900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.572900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.048857 (E_RNA) where: Base-Base interactions energy: -506.521 where: short stacking energy: -209.849 Base-Backbone interact. energy: -0.806 local terms energy: -220.722389 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -670.112733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.112733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.728736 (E_RNA) where: Base-Base interactions energy: -466.556 where: short stacking energy: -194.529 Base-Backbone interact. energy: 0.147 local terms energy: -205.320258 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -608.484968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.484968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.517142 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -175.545 Base-Backbone interact. energy: 0.247 local terms energy: -184.824402 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 3.032 (S_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: 128 Temperature: 1.350000 Total energy: -595.420205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215246 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.781 local terms energy: -209.501359 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -859.612886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.255328 (E_RNA) where: Base-Base interactions energy: -599.695 where: short stacking energy: -258.768 Base-Backbone interact. energy: -1.318 local terms energy: -265.243169 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -820.965055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.965055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.918173 (E_RNA) where: Base-Base interactions energy: -574.036 where: short stacking energy: -242.055 Base-Backbone interact. energy: 0.340 local terms energy: -252.222746 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -827.849217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.849217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.636118 (E_RNA) where: Base-Base interactions energy: -586.791 where: short stacking energy: -246.464 Base-Backbone interact. energy: -1.320 local terms energy: -245.524386 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -784.745373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.745373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.176404 (E_RNA) where: Base-Base interactions energy: -541.789 where: short stacking energy: -222.604 Base-Backbone interact. energy: -1.315 local terms energy: -243.072532 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -755.473718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.473718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.557048 (E_RNA) where: Base-Base interactions energy: -538.775 where: short stacking energy: -213.638 Base-Backbone interact. energy: -1.852 local terms energy: -215.930915 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -734.851546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.659499 (E_RNA) where: Base-Base interactions energy: -513.751 where: short stacking energy: -221.238 Base-Backbone interact. energy: -2.237 local terms energy: -220.671439 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: 1.808 (S_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: 129 Temperature: 1.200000 Total energy: -705.739658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.739658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.621170 (E_RNA) where: Base-Base interactions energy: -482.688 where: short stacking energy: -200.613 Base-Backbone interact. energy: -1.673 local terms energy: -225.260558 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -666.993856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.993856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.707349 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -177.806 Base-Backbone interact. energy: 1.183 local terms energy: -213.789473 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -594.949121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172315 (E_RNA) where: Base-Base interactions energy: -406.907 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.451 local terms energy: -190.814235 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -587.628340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755298 (E_RNA) where: Base-Base interactions energy: -395.109 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.485 local terms energy: -195.161563 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -855.662198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.662198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.573400 (E_RNA) where: Base-Base interactions energy: -594.470 where: short stacking energy: -257.914 Base-Backbone interact. energy: -1.499 local terms energy: -265.604499 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 5.911 (S_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: 130 Temperature: 0.950000 Total energy: -824.619103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.619103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.472840 (E_RNA) where: Base-Base interactions energy: -584.094 where: short stacking energy: -246.842 Base-Backbone interact. energy: -0.676 local terms energy: -244.702949 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 4.854 (S_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: 130 Temperature: 1.000000 Total energy: -802.637276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.637276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.072038 (E_RNA) where: Base-Base interactions energy: -569.332 where: short stacking energy: -232.391 Base-Backbone interact. energy: -0.266 local terms energy: -233.473476 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -804.093476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.093476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.260463 (E_RNA) where: Base-Base interactions energy: -546.333 where: short stacking energy: -232.526 Base-Backbone interact. energy: -3.266 local terms energy: -259.661787 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -743.830238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.830238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.636942 (E_RNA) where: Base-Base interactions energy: -512.990 where: short stacking energy: -212.838 Base-Backbone interact. energy: -1.369 local terms energy: -230.278655 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -737.300839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.300839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.990580 (E_RNA) where: Base-Base interactions energy: -531.154 where: short stacking energy: -208.650 Base-Backbone interact. energy: 2.451 local terms energy: -209.287093 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -694.810739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.810739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.619166 (E_RNA) where: Base-Base interactions energy: -502.186 where: short stacking energy: -199.929 Base-Backbone interact. energy: -1.340 local terms energy: -195.093272 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -701.295684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.295684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.208752 (E_RNA) where: Base-Base interactions energy: -484.102 where: short stacking energy: -209.140 Base-Backbone interact. energy: -0.638 local terms energy: -220.468626 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -592.258282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544806 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -171.554 Base-Backbone interact. energy: -1.626 local terms energy: -175.722960 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -586.498710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317785 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.185 local terms energy: -165.874220 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -855.499671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.499671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.188746 (E_RNA) where: Base-Base interactions energy: -591.412 where: short stacking energy: -247.111 Base-Backbone interact. energy: -0.948 local terms energy: -269.829070 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: 6.689 (S_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: 131 Temperature: 0.950000 Total energy: -825.349055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.349055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.256584 (E_RNA) where: Base-Base interactions energy: -587.804 where: short stacking energy: -238.745 Base-Backbone interact. energy: -0.642 local terms energy: -237.810412 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -812.313748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.313748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.466536 (E_RNA) where: Base-Base interactions energy: -576.202 where: short stacking energy: -242.570 Base-Backbone interact. energy: -3.674 local terms energy: -238.590995 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -791.165870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.165870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.444988 (E_RNA) where: Base-Base interactions energy: -543.626 where: short stacking energy: -229.338 Base-Backbone interact. energy: -2.267 local terms energy: -250.551672 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -749.289185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.289185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.602603 (E_RNA) where: Base-Base interactions energy: -518.386 where: short stacking energy: -194.515 Base-Backbone interact. energy: -2.352 local terms energy: -228.864311 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -767.693022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.693022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.933349 (E_RNA) where: Base-Base interactions energy: -545.209 where: short stacking energy: -220.700 Base-Backbone interact. energy: -1.043 local terms energy: -222.681854 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -740.072225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.072225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.532094 (E_RNA) where: Base-Base interactions energy: -524.800 where: short stacking energy: -219.796 Base-Backbone interact. energy: -0.502 local terms energy: -218.230020 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -592.145967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504291 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -171.184 Base-Backbone interact. energy: 0.608 local terms energy: -179.761480 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -671.962760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.962760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.501641 (E_RNA) where: Base-Base interactions energy: -450.062 where: short stacking energy: -183.909 Base-Backbone interact. energy: -1.754 local terms energy: -224.685984 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -587.768899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951718 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.003 local terms energy: -182.129921 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -853.547373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.547373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.344303 (E_RNA) where: Base-Base interactions energy: -589.269 where: short stacking energy: -263.569 Base-Backbone interact. energy: -1.414 local terms energy: -268.661303 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -816.061818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.061818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.445680 (E_RNA) where: Base-Base interactions energy: -570.296 where: short stacking energy: -245.697 Base-Backbone interact. energy: -1.743 local terms energy: -244.406262 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -789.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.601677 (E_RNA) where: Base-Base interactions energy: -541.841 where: short stacking energy: -231.714 Base-Backbone interact. energy: -2.298 local terms energy: -251.461786 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -805.208983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.208983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.146214 (E_RNA) where: Base-Base interactions energy: -549.574 where: short stacking energy: -241.587 Base-Backbone interact. energy: 0.000 local terms energy: -260.572474 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -761.231221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.231221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.948069 (E_RNA) where: Base-Base interactions energy: -530.217 where: short stacking energy: -208.954 Base-Backbone interact. energy: -1.018 local terms energy: -231.713046 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -733.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.305065 (E_RNA) where: Base-Base interactions energy: -507.844 where: short stacking energy: -204.165 Base-Backbone interact. energy: 0.096 local terms energy: -226.556895 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -721.573760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.573760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.305104 (E_RNA) where: Base-Base interactions energy: -507.457 where: short stacking energy: -189.416 Base-Backbone interact. energy: -0.561 local terms energy: -216.287314 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -601.717285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.717285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045990 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.245 local terms energy: -214.935212 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -662.625956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.625956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.646704 (E_RNA) where: Base-Base interactions energy: -451.342 where: short stacking energy: -190.377 Base-Backbone interact. energy: -0.918 local terms energy: -212.386609 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -590.828160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244234 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -165.267 Base-Backbone interact. energy: 1.140 local terms energy: -170.468273 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -861.309726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.309726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.681400 (E_RNA) where: Base-Base interactions energy: -605.552 where: short stacking energy: -257.991 Base-Backbone interact. energy: -2.345 local terms energy: -259.784805 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -826.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.046127 (E_RNA) where: Base-Base interactions energy: -570.062 where: short stacking energy: -245.600 Base-Backbone interact. energy: -0.221 local terms energy: -261.763552 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -793.994428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.994428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.844128 (E_RNA) where: Base-Base interactions energy: -547.841 where: short stacking energy: -229.973 Base-Backbone interact. energy: -0.553 local terms energy: -246.449826 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -795.720545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647880 (E_RNA) where: Base-Base interactions energy: -562.149 where: short stacking energy: -224.502 Base-Backbone interact. energy: -1.380 local terms energy: -233.118275 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -764.614327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.614327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.849686 (E_RNA) where: Base-Base interactions energy: -524.844 where: short stacking energy: -219.899 Base-Backbone interact. energy: -1.842 local terms energy: -243.163553 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -712.297108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.297108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.736973 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -200.520 Base-Backbone interact. energy: -0.121 local terms energy: -195.520056 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -689.816082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.816082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.911439 (E_RNA) where: Base-Base interactions energy: -490.584 where: short stacking energy: -202.933 Base-Backbone interact. energy: -0.812 local terms energy: -200.515995 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -658.254774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.254774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.848810 (E_RNA) where: Base-Base interactions energy: -457.000 where: short stacking energy: -174.448 Base-Backbone interact. energy: -1.099 local terms energy: -200.750296 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -587.975278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982323 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -169.852 Base-Backbone interact. energy: -1.328 local terms energy: -190.786985 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -592.823432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733272 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -158.371 Base-Backbone interact. energy: 0.151 local terms energy: -180.228581 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -851.012007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.012007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.534519 (E_RNA) where: Base-Base interactions energy: -591.502 where: short stacking energy: -242.326 Base-Backbone interact. energy: -0.446 local terms energy: -264.586132 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -831.116305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.116305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.435157 (E_RNA) where: Base-Base interactions energy: -574.357 where: short stacking energy: -247.286 Base-Backbone interact. energy: 4.178 local terms energy: -265.256822 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -806.518544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.518544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.693144 (E_RNA) where: Base-Base interactions energy: -577.285 where: short stacking energy: -219.870 Base-Backbone interact. energy: -1.471 local terms energy: -228.936625 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -803.153443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.153443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.825234 (E_RNA) where: Base-Base interactions energy: -544.270 where: short stacking energy: -232.366 Base-Backbone interact. energy: -1.243 local terms energy: -258.312359 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -69.461 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -762.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.207462 (E_RNA) where: Base-Base interactions energy: -534.017 where: short stacking energy: -210.306 Base-Backbone interact. energy: -1.739 local terms energy: -232.450917 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -735.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.805433 (E_RNA) where: Base-Base interactions energy: -527.178 where: short stacking energy: -210.328 Base-Backbone interact. energy: -0.636 local terms energy: -212.990669 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 4.865 (S_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: 134 Temperature: 1.200000 Total energy: -706.402653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.402653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.303701 (E_RNA) where: Base-Base interactions energy: -500.685 where: short stacking energy: -201.681 Base-Backbone interact. energy: -0.821 local terms energy: -206.797241 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -700.441010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.441010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.134027 (E_RNA) where: Base-Base interactions energy: -499.480 where: short stacking energy: -209.219 Base-Backbone interact. energy: -1.211 local terms energy: -202.443114 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -615.405440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.788658 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.575 local terms energy: -172.477665 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -540.450049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.171594 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.946 local terms energy: -185.045235 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -854.356171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.356171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.147477 (E_RNA) where: Base-Base interactions energy: -599.505 where: short stacking energy: -258.797 Base-Backbone interact. energy: -1.867 local terms energy: -259.775615 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -834.715600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.715600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.430921 (E_RNA) where: Base-Base interactions energy: -570.242 where: short stacking energy: -238.721 Base-Backbone interact. energy: -1.518 local terms energy: -267.670696 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -812.363971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.363971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.747062 (E_RNA) where: Base-Base interactions energy: -570.275 where: short stacking energy: -232.072 Base-Backbone interact. energy: -1.516 local terms energy: -240.956355 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -786.289947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.289947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.627657 (E_RNA) where: Base-Base interactions energy: -542.698 where: short stacking energy: -221.423 Base-Backbone interact. energy: -0.916 local terms energy: -244.013463 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -768.974557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.974557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.989508 (E_RNA) where: Base-Base interactions energy: -541.897 where: short stacking energy: -222.856 Base-Backbone interact. energy: -1.100 local terms energy: -230.992318 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -761.834717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.834717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.557734 (E_RNA) where: Base-Base interactions energy: -550.529 where: short stacking energy: -220.357 Base-Backbone interact. energy: -0.343 local terms energy: -215.685665 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 4.723 (S_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: 135 Temperature: 1.200000 Total energy: -720.827037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.827037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.877576 (E_RNA) where: Base-Base interactions energy: -511.431 where: short stacking energy: -209.976 Base-Backbone interact. energy: -1.500 local terms energy: -209.946587 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -681.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.512393 (E_RNA) where: Base-Base interactions energy: -455.457 where: short stacking energy: -193.329 Base-Backbone interact. energy: -1.677 local terms energy: -227.378902 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -601.100184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204751 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -174.551 Base-Backbone interact. energy: 1.981 local terms energy: -181.006671 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -587.300101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950510 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -168.934 Base-Backbone interact. energy: 0.080 local terms energy: -182.965309 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -853.922492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.922492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.989970 (E_RNA) where: Base-Base interactions energy: -594.278 where: short stacking energy: -256.371 Base-Backbone interact. energy: -1.652 local terms energy: -263.060578 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -831.131224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.131224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.162615 (E_RNA) where: Base-Base interactions energy: -584.680 where: short stacking energy: -257.788 Base-Backbone interact. energy: 0.443 local terms energy: -251.926067 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -795.315958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.315958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.134739 (E_RNA) where: Base-Base interactions energy: -532.624 where: short stacking energy: -229.425 Base-Backbone interact. energy: -1.396 local terms energy: -262.114724 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -775.970104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.970104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.057071 (E_RNA) where: Base-Base interactions energy: -546.560 where: short stacking energy: -216.160 Base-Backbone interact. energy: 1.008 local terms energy: -231.505307 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -759.056005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.056005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.383298 (E_RNA) where: Base-Base interactions energy: -529.699 where: short stacking energy: -206.363 Base-Backbone interact. energy: -2.892 local terms energy: -231.792184 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -732.863595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.863595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.462612 (E_RNA) where: Base-Base interactions energy: -507.492 where: short stacking energy: -212.411 Base-Backbone interact. energy: -0.343 local terms energy: -229.627199 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -714.467535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.467535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.227173 (E_RNA) where: Base-Base interactions energy: -496.831 where: short stacking energy: -204.371 Base-Backbone interact. energy: -2.004 local terms energy: -221.391417 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -680.677544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.677544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.985739 (E_RNA) where: Base-Base interactions energy: -468.425 where: short stacking energy: -192.718 Base-Backbone interact. energy: -1.737 local terms energy: -214.823791 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -626.562223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.562223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069869 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.630 local terms energy: -190.544678 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -558.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092446 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -165.541 Base-Backbone interact. energy: 0.395 local terms energy: -181.299032 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -859.350576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.350576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.019815 (E_RNA) where: Base-Base interactions energy: -610.627 where: short stacking energy: -243.020 Base-Backbone interact. energy: -0.122 local terms energy: -253.270085 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -838.517637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.517637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.855868 (E_RNA) where: Base-Base interactions energy: -593.192 where: short stacking energy: -250.122 Base-Backbone interact. energy: -1.570 local terms energy: -250.093609 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -798.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.891770 (E_RNA) where: Base-Base interactions energy: -551.598 where: short stacking energy: -233.879 Base-Backbone interact. energy: -1.338 local terms energy: -246.956233 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -794.852109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.852109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.368318 (E_RNA) where: Base-Base interactions energy: -561.649 where: short stacking energy: -215.437 Base-Backbone interact. energy: -1.252 local terms energy: -238.466376 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -759.407606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.407606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.901011 (E_RNA) where: Base-Base interactions energy: -547.157 where: short stacking energy: -229.436 Base-Backbone interact. energy: 1.055 local terms energy: -214.799029 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -727.702639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.702639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.444658 (E_RNA) where: Base-Base interactions energy: -499.689 where: short stacking energy: -219.313 Base-Backbone interact. energy: 4.679 local terms energy: -237.434378 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -663.757964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.757964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.433468 (E_RNA) where: Base-Base interactions energy: -445.347 where: short stacking energy: -177.167 Base-Backbone interact. energy: -0.290 local terms energy: -218.796312 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -654.776592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.776592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.816097 (E_RNA) where: Base-Base interactions energy: -459.645 where: short stacking energy: -183.659 Base-Backbone interact. energy: 0.489 local terms energy: -196.660120 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -642.652642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.652642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.049264 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -179.332 Base-Backbone interact. energy: -0.290 local terms energy: -202.201105 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -578.275706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564034 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -155.287 Base-Backbone interact. energy: 4.949 local terms energy: -187.510403 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -864.323717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.323717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.580292 (E_RNA) where: Base-Base interactions energy: -613.525 where: short stacking energy: -253.814 Base-Backbone interact. energy: -0.497 local terms energy: -255.558592 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -846.112715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.112715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.749869 (E_RNA) where: Base-Base interactions energy: -598.533 where: short stacking energy: -246.686 Base-Backbone interact. energy: -0.664 local terms energy: -253.552596 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -812.497594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.497594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.521851 (E_RNA) where: Base-Base interactions energy: -569.116 where: short stacking energy: -223.013 Base-Backbone interact. energy: -1.029 local terms energy: -247.376855 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -782.513230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.513230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.257311 (E_RNA) where: Base-Base interactions energy: -542.584 where: short stacking energy: -230.289 Base-Backbone interact. energy: -0.993 local terms energy: -239.679960 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -72.764 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -734.509913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.509913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.107068 (E_RNA) where: Base-Base interactions energy: -511.213 where: short stacking energy: -238.564 Base-Backbone interact. energy: 0.458 local terms energy: -228.351663 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -741.098748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.098748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.729390 (E_RNA) where: Base-Base interactions energy: -521.609 where: short stacking energy: -207.144 Base-Backbone interact. energy: -2.919 local terms energy: -217.202058 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -684.655814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.655814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.616542 (E_RNA) where: Base-Base interactions energy: -474.690 where: short stacking energy: -193.860 Base-Backbone interact. energy: -2.137 local terms energy: -208.788999 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -670.411310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.411310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.337836 (E_RNA) where: Base-Base interactions energy: -462.471 where: short stacking energy: -203.629 Base-Backbone interact. energy: 0.919 local terms energy: -209.786171 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -659.523293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.523293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.785775 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.445 local terms energy: -216.384525 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -585.924269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100320 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -151.459 Base-Backbone interact. energy: -1.724 local terms energy: -201.754957 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -849.979134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.979134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.146660 (E_RNA) where: Base-Base interactions energy: -603.914 where: short stacking energy: -245.135 Base-Backbone interact. energy: -1.255 local terms energy: -249.977212 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -853.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.151850 (E_RNA) where: Base-Base interactions energy: -606.867 where: short stacking energy: -250.874 Base-Backbone interact. energy: 1.288 local terms energy: -253.572514 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -839.009768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.009768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.693270 (E_RNA) where: Base-Base interactions energy: -588.541 where: short stacking energy: -238.501 Base-Backbone interact. energy: -1.061 local terms energy: -255.091317 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -758.716085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.716085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.909572 (E_RNA) where: Base-Base interactions energy: -532.905 where: short stacking energy: -230.155 Base-Backbone interact. energy: -2.004 local terms energy: -229.001229 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -768.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.943540 (E_RNA) where: Base-Base interactions energy: -529.174 where: short stacking energy: -227.492 Base-Backbone interact. energy: 0.733 local terms energy: -241.502911 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -735.228695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.228695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.721261 (E_RNA) where: Base-Base interactions energy: -516.375 where: short stacking energy: -198.562 Base-Backbone interact. energy: -0.305 local terms energy: -220.041078 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -681.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.676470 (E_RNA) where: Base-Base interactions energy: -456.552 where: short stacking energy: -184.221 Base-Backbone interact. energy: -0.735 local terms energy: -225.388916 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -696.098153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.098153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194836 (E_RNA) where: Base-Base interactions energy: -485.342 where: short stacking energy: -200.432 Base-Backbone interact. energy: -0.895 local terms energy: -211.957644 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -632.366463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.366463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.922649 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -172.052 Base-Backbone interact. energy: -1.162 local terms energy: -199.139985 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -589.069052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100349 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.589 local terms energy: -192.983920 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -851.252818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.252818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.577621 (E_RNA) where: Base-Base interactions energy: -608.451 where: short stacking energy: -254.069 Base-Backbone interact. energy: -1.778 local terms energy: -246.349007 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -845.442571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.442571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.573139 (E_RNA) where: Base-Base interactions energy: -605.456 where: short stacking energy: -254.382 Base-Backbone interact. energy: -1.243 local terms energy: -243.874385 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -822.806323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.806323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.894449 (E_RNA) where: Base-Base interactions energy: -571.722 where: short stacking energy: -228.859 Base-Backbone interact. energy: -2.246 local terms energy: -254.926740 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -776.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.256805 (E_RNA) where: Base-Base interactions energy: -539.362 where: short stacking energy: -223.027 Base-Backbone interact. energy: -0.823 local terms energy: -243.071584 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -768.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.024500 (E_RNA) where: Base-Base interactions energy: -520.865 where: short stacking energy: -220.690 Base-Backbone interact. energy: 0.387 local terms energy: -249.546230 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -739.173929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.173929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.709502 (E_RNA) where: Base-Base interactions energy: -529.937 where: short stacking energy: -199.977 Base-Backbone interact. energy: -0.422 local terms energy: -209.350231 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -730.768375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.768375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.007225 (E_RNA) where: Base-Base interactions energy: -506.312 where: short stacking energy: -221.165 Base-Backbone interact. energy: -1.248 local terms energy: -225.447852 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -666.406970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.406970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.262830 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -181.588 Base-Backbone interact. energy: -0.871 local terms energy: -228.775996 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -645.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.813111 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -177.266 Base-Backbone interact. energy: -1.694 local terms energy: -208.414328 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -583.663052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885087 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.433 local terms energy: -186.222414 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -842.773466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.773466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.257296 (E_RNA) where: Base-Base interactions energy: -586.821 where: short stacking energy: -242.596 Base-Backbone interact. energy: -1.140 local terms energy: -259.295857 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -847.772248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.772248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.113691 (E_RNA) where: Base-Base interactions energy: -595.189 where: short stacking energy: -246.658 Base-Backbone interact. energy: -0.814 local terms energy: -258.110287 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -821.125716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.125716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.459989 (E_RNA) where: Base-Base interactions energy: -579.897 where: short stacking energy: -231.061 Base-Backbone interact. energy: -1.274 local terms energy: -246.288168 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -781.088512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.088512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.093367 (E_RNA) where: Base-Base interactions energy: -539.160 where: short stacking energy: -215.565 Base-Backbone interact. energy: -2.144 local terms energy: -240.790288 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -750.816555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.816555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.982667 (E_RNA) where: Base-Base interactions energy: -527.084 where: short stacking energy: -221.570 Base-Backbone interact. energy: -1.418 local terms energy: -227.481297 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -735.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.361400 (E_RNA) where: Base-Base interactions energy: -512.240 where: short stacking energy: -212.494 Base-Backbone interact. energy: 1.169 local terms energy: -230.289988 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -706.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.392407 (E_RNA) where: Base-Base interactions energy: -488.025 where: short stacking energy: -212.428 Base-Backbone interact. energy: -1.632 local terms energy: -218.734976 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -668.619650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.619650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.704189 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -182.295 Base-Backbone interact. energy: -2.090 local terms energy: -218.653604 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -640.473429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.473429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712935 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -188.095 Base-Backbone interact. energy: -0.399 local terms energy: -198.482249 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -596.351675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305622 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -166.396 Base-Backbone interact. energy: -1.445 local terms energy: -194.518500 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -861.912565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.912565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.125204 (E_RNA) where: Base-Base interactions energy: -606.316 where: short stacking energy: -228.495 Base-Backbone interact. energy: -1.547 local terms energy: -261.262389 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -850.801875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.801875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.772966 (E_RNA) where: Base-Base interactions energy: -594.009 where: short stacking energy: -237.536 Base-Backbone interact. energy: -2.706 local terms energy: -260.058218 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -805.378742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.378742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.045809 (E_RNA) where: Base-Base interactions energy: -549.254 where: short stacking energy: -226.464 Base-Backbone interact. energy: -1.513 local terms energy: -255.278818 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -820.341950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.341950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.897126 (E_RNA) where: Base-Base interactions energy: -580.602 where: short stacking energy: -239.661 Base-Backbone interact. energy: -1.064 local terms energy: -245.231711 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -769.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.465308 (E_RNA) where: Base-Base interactions energy: -544.154 where: short stacking energy: -219.375 Base-Backbone interact. energy: -1.493 local terms energy: -228.818567 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -723.356707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.356707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.236310 (E_RNA) where: Base-Base interactions energy: -497.828 where: short stacking energy: -195.091 Base-Backbone interact. energy: 1.800 local terms energy: -228.208012 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -734.518278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.518278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.446386 (E_RNA) where: Base-Base interactions energy: -504.577 where: short stacking energy: -216.410 Base-Backbone interact. energy: 2.689 local terms energy: -234.558363 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -633.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.137601 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -188.057 Base-Backbone interact. energy: -0.617 local terms energy: -188.353459 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -653.007838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.432665 (E_RNA) where: Base-Base interactions energy: -459.932 where: short stacking energy: -182.298 Base-Backbone interact. energy: -1.763 local terms energy: -191.737506 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -585.280472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513945 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.316 local terms energy: -183.096977 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -885.141430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.141430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.691464 (E_RNA) where: Base-Base interactions energy: -635.340 where: short stacking energy: -241.368 Base-Backbone interact. energy: -0.568 local terms energy: -256.783246 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -841.905663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.905663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.029751 (E_RNA) where: Base-Base interactions energy: -593.429 where: short stacking energy: -248.766 Base-Backbone interact. energy: -3.536 local terms energy: -250.064582 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -791.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.222324 (E_RNA) where: Base-Base interactions energy: -553.523 where: short stacking energy: -218.275 Base-Backbone interact. energy: -1.380 local terms energy: -237.318612 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -802.224158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.224158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.648220 (E_RNA) where: Base-Base interactions energy: -558.489 where: short stacking energy: -207.718 Base-Backbone interact. energy: -1.097 local terms energy: -249.062033 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -746.035229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.035229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.179666 (E_RNA) where: Base-Base interactions energy: -507.894 where: short stacking energy: -206.295 Base-Backbone interact. energy: -0.667 local terms energy: -242.618731 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -734.128850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.128850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.970813 (E_RNA) where: Base-Base interactions energy: -499.639 where: short stacking energy: -193.049 Base-Backbone interact. energy: -1.342 local terms energy: -233.990344 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -721.372050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.761631 (E_RNA) where: Base-Base interactions energy: -508.559 where: short stacking energy: -216.614 Base-Backbone interact. energy: 0.664 local terms energy: -219.866799 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -68.302 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -674.108418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.108418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.256719 (E_RNA) where: Base-Base interactions energy: -471.145 where: short stacking energy: -195.979 Base-Backbone interact. energy: 1.124 local terms energy: -205.236529 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -622.614910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.614910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.645313 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -178.715 Base-Backbone interact. energy: -1.177 local terms energy: -188.529489 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -554.678320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297142 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.542 local terms energy: -175.845446 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -872.344514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.344514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.743997 (E_RNA) where: Base-Base interactions energy: -613.827 where: short stacking energy: -253.648 Base-Backbone interact. energy: -3.654 local terms energy: -261.263155 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -840.180070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.180070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.612346 (E_RNA) where: Base-Base interactions energy: -583.039 where: short stacking energy: -253.137 Base-Backbone interact. energy: 0.027 local terms energy: -262.600147 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -816.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.740751 (E_RNA) where: Base-Base interactions energy: -576.062 where: short stacking energy: -250.874 Base-Backbone interact. energy: -0.012 local terms energy: -240.667152 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -777.598607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.598607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.918207 (E_RNA) where: Base-Base interactions energy: -553.373 where: short stacking energy: -213.640 Base-Backbone interact. energy: 1.908 local terms energy: -232.453667 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -760.732887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.732887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.584192 (E_RNA) where: Base-Base interactions energy: -531.521 where: short stacking energy: -224.574 Base-Backbone interact. energy: -1.937 local terms energy: -232.126206 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -741.089322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.089322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.730065 (E_RNA) where: Base-Base interactions energy: -514.689 where: short stacking energy: -192.521 Base-Backbone interact. energy: -1.445 local terms energy: -225.596464 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -724.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.617256 (E_RNA) where: Base-Base interactions energy: -515.588 where: short stacking energy: -209.794 Base-Backbone interact. energy: -1.153 local terms energy: -215.875386 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -666.450509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.450509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.904006 (E_RNA) where: Base-Base interactions energy: -474.441 where: short stacking energy: -203.318 Base-Backbone interact. energy: -0.955 local terms energy: -194.508043 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -625.839854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.839854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.358075 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.797 local terms energy: -194.068237 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -560.531044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154153 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.989 local terms energy: -172.025442 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -846.500859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.500859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.308963 (E_RNA) where: Base-Base interactions energy: -589.445 where: short stacking energy: -252.693 Base-Backbone interact. energy: -1.655 local terms energy: -261.209128 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -809.755666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.755666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.093042 (E_RNA) where: Base-Base interactions energy: -549.436 where: short stacking energy: -230.310 Base-Backbone interact. energy: -2.309 local terms energy: -259.347991 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -828.338959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.338959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.583751 (E_RNA) where: Base-Base interactions energy: -564.086 where: short stacking energy: -244.827 Base-Backbone interact. energy: -0.540 local terms energy: -269.958339 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -776.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.680122 (E_RNA) where: Base-Base interactions energy: -550.293 where: short stacking energy: -233.665 Base-Backbone interact. energy: -1.364 local terms energy: -235.022915 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -758.557211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.557211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.635382 (E_RNA) where: Base-Base interactions energy: -525.530 where: short stacking energy: -225.548 Base-Backbone interact. energy: -1.119 local terms energy: -236.985936 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -731.658731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.658731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.405654 (E_RNA) where: Base-Base interactions energy: -523.653 where: short stacking energy: -214.419 Base-Backbone interact. energy: -0.569 local terms energy: -213.183316 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -677.147798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.147798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.105200 (E_RNA) where: Base-Base interactions energy: -477.460 where: short stacking energy: -192.878 Base-Backbone interact. energy: -1.343 local terms energy: -202.301893 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 3.957 (S_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: 145 Temperature: 1.250000 Total energy: -647.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.757915 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -189.210 Base-Backbone interact. energy: -2.537 local terms energy: -200.444963 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -647.245076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.245076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.917966 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.911 local terms energy: -213.797776 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -563.812297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311388 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -161.532 Base-Backbone interact. energy: -1.125 local terms energy: -160.759351 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -855.161777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.161777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.101989 (E_RNA) where: Base-Base interactions energy: -595.079 where: short stacking energy: -241.927 Base-Backbone interact. energy: -1.237 local terms energy: -264.785969 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -825.017662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.017662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.674082 (E_RNA) where: Base-Base interactions energy: -571.334 where: short stacking energy: -255.346 Base-Backbone interact. energy: -0.772 local terms energy: -253.568100 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -834.313981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.313981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.532792 (E_RNA) where: Base-Base interactions energy: -585.087 where: short stacking energy: -248.287 Base-Backbone interact. energy: -2.194 local terms energy: -251.251843 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -79.246 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -766.565105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.565105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.616032 (E_RNA) where: Base-Base interactions energy: -547.129 where: short stacking energy: -234.501 Base-Backbone interact. energy: -1.229 local terms energy: -224.258341 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -789.020258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.020258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.913974 (E_RNA) where: Base-Base interactions energy: -552.823 where: short stacking energy: -228.849 Base-Backbone interact. energy: -0.622 local terms energy: -242.469129 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -742.961340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.714971 (E_RNA) where: Base-Base interactions energy: -521.210 where: short stacking energy: -214.341 Base-Backbone interact. energy: 1.052 local terms energy: -228.556580 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -680.556662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.556662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050811 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -195.265 Base-Backbone interact. energy: -2.082 local terms energy: -195.592864 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -636.853106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.853106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.772541 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -172.852 Base-Backbone interact. energy: -1.461 local terms energy: -207.663150 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -626.352430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.352430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.200935 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.873 local terms energy: -203.251258 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -607.892679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.194884 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.966 local terms energy: -183.380143 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -858.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.818509 (E_RNA) where: Base-Base interactions energy: -601.335 where: short stacking energy: -243.362 Base-Backbone interact. energy: -1.772 local terms energy: -260.711544 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -828.800947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.800947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.602392 (E_RNA) where: Base-Base interactions energy: -575.363 where: short stacking energy: -236.573 Base-Backbone interact. energy: 0.220 local terms energy: -259.459804 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -799.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.799415 (E_RNA) where: Base-Base interactions energy: -555.664 where: short stacking energy: -228.768 Base-Backbone interact. energy: -1.038 local terms energy: -244.097200 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -783.977254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.977254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.131020 (E_RNA) where: Base-Base interactions energy: -557.822 where: short stacking energy: -239.892 Base-Backbone interact. energy: -0.404 local terms energy: -232.904768 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -747.677988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.677988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.015821 (E_RNA) where: Base-Base interactions energy: -521.991 where: short stacking energy: -229.833 Base-Backbone interact. energy: -1.121 local terms energy: -229.903937 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -726.015242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.722937 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -213.265 Base-Backbone interact. energy: -0.425 local terms energy: -203.860341 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -734.054408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.054408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.784890 (E_RNA) where: Base-Base interactions energy: -516.935 where: short stacking energy: -210.102 Base-Backbone interact. energy: -0.932 local terms energy: -220.918666 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -679.659594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.659594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.153973 (E_RNA) where: Base-Base interactions energy: -451.067 where: short stacking energy: -196.915 Base-Backbone interact. energy: -0.256 local terms energy: -232.830940 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -629.120827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.120827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.673614 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -176.218 Base-Backbone interact. energy: -1.085 local terms energy: -196.580678 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -604.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.218908 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -185.776 Base-Backbone interact. energy: -1.083 local terms energy: -176.625671 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. 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: -847.046228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.046228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.600027 (E_RNA) where: Base-Base interactions energy: -587.482 where: short stacking energy: -248.108 Base-Backbone interact. energy: -0.547 local terms energy: -264.570338 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -871.207023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.207023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.423007 (E_RNA) where: Base-Base interactions energy: -613.790 where: short stacking energy: -251.766 Base-Backbone interact. energy: -1.376 local terms energy: -261.257487 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -798.992874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.992874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.607301 (E_RNA) where: Base-Base interactions energy: -562.604 where: short stacking energy: -231.170 Base-Backbone interact. energy: -1.119 local terms energy: -235.884032 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -826.047750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.047750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.676916 (E_RNA) where: Base-Base interactions energy: -584.248 where: short stacking energy: -237.161 Base-Backbone interact. energy: -1.125 local terms energy: -247.303755 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -755.888694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.888694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.905051 (E_RNA) where: Base-Base interactions energy: -542.843 where: short stacking energy: -208.714 Base-Backbone interact. energy: -0.898 local terms energy: -214.164730 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -768.360659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.360659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.321710 (E_RNA) where: Base-Base interactions energy: -537.074 where: short stacking energy: -227.184 Base-Backbone interact. energy: 4.231 local terms energy: -240.478596 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -74.069 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -711.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.760158 (E_RNA) where: Base-Base interactions energy: -521.115 where: short stacking energy: -211.043 Base-Backbone interact. energy: -0.673 local terms energy: -196.972565 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -663.958474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.958474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.041322 (E_RNA) where: Base-Base interactions energy: -450.353 where: short stacking energy: -189.875 Base-Backbone interact. energy: 0.003 local terms energy: -214.691131 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -655.164337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.164337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.848848 (E_RNA) where: Base-Base interactions energy: -467.477 where: short stacking energy: -189.101 Base-Backbone interact. energy: -0.238 local terms energy: -188.133546 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -579.358557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.764694 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -155.158 Base-Backbone interact. energy: 0.181 local terms energy: -178.280026 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -854.064629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.064629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.385395 (E_RNA) where: Base-Base interactions energy: -595.539 where: short stacking energy: -255.156 Base-Backbone interact. energy: -1.920 local terms energy: -261.925652 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -860.874873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.874873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.279782 (E_RNA) where: Base-Base interactions energy: -601.383 where: short stacking energy: -255.778 Base-Backbone interact. energy: -2.896 local terms energy: -262.000229 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -803.434124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.047382 (E_RNA) where: Base-Base interactions energy: -557.150 where: short stacking energy: -234.383 Base-Backbone interact. energy: -1.173 local terms energy: -245.724386 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -752.620255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.620255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.824646 (E_RNA) where: Base-Base interactions energy: -526.835 where: short stacking energy: -213.534 Base-Backbone interact. energy: -0.810 local terms energy: -226.179633 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -777.855027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.855027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.247903 (E_RNA) where: Base-Base interactions energy: -553.974 where: short stacking energy: -218.700 Base-Backbone interact. energy: -2.939 local terms energy: -227.334644 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -748.076231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.076231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.455239 (E_RNA) where: Base-Base interactions energy: -522.212 where: short stacking energy: -217.725 Base-Backbone interact. energy: -0.517 local terms energy: -230.726021 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -712.372407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.372407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.187419 (E_RNA) where: Base-Base interactions energy: -502.408 where: short stacking energy: -186.594 Base-Backbone interact. energy: -1.001 local terms energy: -219.778412 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -652.607676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.607676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.416846 (E_RNA) where: Base-Base interactions energy: -451.666 where: short stacking energy: -184.773 Base-Backbone interact. energy: -2.085 local terms energy: -199.665615 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -631.672218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.672218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.451062 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -185.711 Base-Backbone interact. energy: 2.564 local terms energy: -192.735649 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 1.779 (S_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: 149 Temperature: 1.350000 Total energy: -560.573945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.526118 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.399 local terms energy: -178.402850 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -866.389401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.389401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.580922 (E_RNA) where: Base-Base interactions energy: -612.041 where: short stacking energy: -242.732 Base-Backbone interact. energy: -1.150 local terms energy: -258.389682 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -840.183920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.183920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.404836 (E_RNA) where: Base-Base interactions energy: -587.875 where: short stacking energy: -255.207 Base-Backbone interact. energy: -0.511 local terms energy: -257.018770 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -788.634919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.634919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.928011 (E_RNA) where: Base-Base interactions energy: -550.516 where: short stacking energy: -240.577 Base-Backbone interact. energy: -0.979 local terms energy: -238.433095 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -760.857822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.857822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.434980 (E_RNA) where: Base-Base interactions energy: -531.464 where: short stacking energy: -216.849 Base-Backbone interact. energy: 1.733 local terms energy: -231.704360 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -786.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.878094 (E_RNA) where: Base-Base interactions energy: -556.969 where: short stacking energy: -224.734 Base-Backbone interact. energy: -0.413 local terms energy: -234.495543 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -748.686208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.686208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.176710 (E_RNA) where: Base-Base interactions energy: -508.006 where: short stacking energy: -223.348 Base-Backbone interact. energy: -0.657 local terms energy: -244.513977 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -709.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.578363 (E_RNA) where: Base-Base interactions energy: -509.395 where: short stacking energy: -198.914 Base-Backbone interact. energy: 1.679 local terms energy: -207.862660 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -649.857747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.857747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.230474 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -182.311 Base-Backbone interact. energy: -0.980 local terms energy: -200.844359 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -628.615009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.615009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.190209 (E_RNA) where: Base-Base interactions energy: -455.008 where: short stacking energy: -175.484 Base-Backbone interact. energy: 0.563 local terms energy: -175.745717 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -608.217860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.945911 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -163.156 Base-Backbone interact. energy: 0.092 local terms energy: -182.606392 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -860.518906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.518906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.466648 (E_RNA) where: Base-Base interactions energy: -605.791 where: short stacking energy: -244.463 Base-Backbone interact. energy: -2.232 local terms energy: -258.443161 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -846.177638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.177638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.793030 (E_RNA) where: Base-Base interactions energy: -595.214 where: short stacking energy: -254.779 Base-Backbone interact. energy: -2.197 local terms energy: -253.381993 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -825.764561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.764561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.389313 (E_RNA) where: Base-Base interactions energy: -567.790 where: short stacking energy: -249.557 Base-Backbone interact. energy: -0.310 local terms energy: -258.288683 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -820.025709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.025709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.568613 (E_RNA) where: Base-Base interactions energy: -564.459 where: short stacking energy: -236.883 Base-Backbone interact. energy: -1.123 local terms energy: -258.985780 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -749.078965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.078965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.225892 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -219.815 Base-Backbone interact. energy: 0.021 local terms energy: -222.319397 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -752.639469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.639469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.926050 (E_RNA) where: Base-Base interactions energy: -532.031 where: short stacking energy: -215.648 Base-Backbone interact. energy: -2.440 local terms energy: -224.455448 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -710.985759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.985759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.641229 (E_RNA) where: Base-Base interactions energy: -496.087 where: short stacking energy: -218.227 Base-Backbone interact. energy: 4.144 local terms energy: -224.698597 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -632.425449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.425449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.858919 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -179.073 Base-Backbone interact. energy: -0.710 local terms energy: -190.890313 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 3.433 (S_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: 151 Temperature: 1.300000 Total energy: -619.870237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.870237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.815472 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.459 local terms energy: -189.092329 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -622.348766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.348766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.663997 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -180.192 Base-Backbone interact. energy: 0.119 local terms energy: -179.212061 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -866.505646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.505646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.357859 (E_RNA) where: Base-Base interactions energy: -621.065 where: short stacking energy: -243.001 Base-Backbone interact. energy: -0.348 local terms energy: -249.944695 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -839.115192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.115192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.084691 (E_RNA) where: Base-Base interactions energy: -592.344 where: short stacking energy: -249.839 Base-Backbone interact. energy: -0.646 local terms energy: -252.095228 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: 5.969 (S_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: 152 Temperature: 1.000000 Total energy: -804.875758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.875758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.368390 (E_RNA) where: Base-Base interactions energy: -552.310 where: short stacking energy: -235.129 Base-Backbone interact. energy: 0.628 local terms energy: -253.686887 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -827.461721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.055798 (E_RNA) where: Base-Base interactions energy: -574.109 where: short stacking energy: -234.145 Base-Backbone interact. energy: -1.745 local terms energy: -256.202000 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -767.055568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.055568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.646021 (E_RNA) where: Base-Base interactions energy: -531.990 where: short stacking energy: -226.238 Base-Backbone interact. energy: -1.752 local terms energy: -238.903880 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -750.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.554647 (E_RNA) where: Base-Base interactions energy: -519.721 where: short stacking energy: -220.970 Base-Backbone interact. energy: 1.601 local terms energy: -233.434554 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -728.083021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.083021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.325551 (E_RNA) where: Base-Base interactions energy: -500.883 where: short stacking energy: -218.505 Base-Backbone interact. energy: 0.583 local terms energy: -232.026193 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -692.510545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.510545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.400278 (E_RNA) where: Base-Base interactions energy: -479.991 where: short stacking energy: -201.933 Base-Backbone interact. energy: -0.033 local terms energy: -214.376165 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -632.024744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.024744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.789266 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.777 local terms energy: -202.826419 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -612.554744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.554744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.036039 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -159.411 Base-Backbone interact. energy: -2.826 local terms energy: -187.311980 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -884.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.118871 (E_RNA) where: Base-Base interactions energy: -637.788 where: short stacking energy: -243.257 Base-Backbone interact. energy: 2.958 local terms energy: -255.288189 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -829.346026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.346026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.811996 (E_RNA) where: Base-Base interactions energy: -580.203 where: short stacking energy: -239.258 Base-Backbone interact. energy: -0.529 local terms energy: -254.080021 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -801.715908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.715908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.305436 (E_RNA) where: Base-Base interactions energy: -551.924 where: short stacking energy: -241.510 Base-Backbone interact. energy: -1.230 local terms energy: -249.151953 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -810.565358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.565358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.789856 (E_RNA) where: Base-Base interactions energy: -552.273 where: short stacking energy: -237.276 Base-Backbone interact. energy: -2.283 local terms energy: -261.234034 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -775.212282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.212282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.393953 (E_RNA) where: Base-Base interactions energy: -544.702 where: short stacking energy: -223.677 Base-Backbone interact. energy: 0.186 local terms energy: -235.877233 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -747.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.279658 (E_RNA) where: Base-Base interactions energy: -522.078 where: short stacking energy: -213.329 Base-Backbone interact. energy: -1.276 local terms energy: -228.924777 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -706.449796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.931252 (E_RNA) where: Base-Base interactions energy: -494.448 where: short stacking energy: -192.705 Base-Backbone interact. energy: 1.969 local terms energy: -214.452918 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -645.964558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.964558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.433165 (E_RNA) where: Base-Base interactions energy: -466.777 where: short stacking energy: -193.284 Base-Backbone interact. energy: 0.729 local terms energy: -183.385458 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -626.062149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.062149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.672242 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -181.172 Base-Backbone interact. energy: 1.617 local terms energy: -202.824379 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -624.084717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.084717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.109271 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.661 local terms energy: -175.728373 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -870.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.209395 (E_RNA) where: Base-Base interactions energy: -609.801 where: short stacking energy: -237.973 Base-Backbone interact. energy: -0.870 local terms energy: -266.537601 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -826.101208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.101208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.545139 (E_RNA) where: Base-Base interactions energy: -577.140 where: short stacking energy: -248.111 Base-Backbone interact. energy: 0.120 local terms energy: -254.524991 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 5.444 (S_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: 154 Temperature: 1.000000 Total energy: -821.962709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.962709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.563136 (E_RNA) where: Base-Base interactions energy: -573.958 where: short stacking energy: -240.560 Base-Backbone interact. energy: -2.284 local terms energy: -248.321506 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 2.600 (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: 154 Temperature: 1.050000 Total energy: -773.674511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.674511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.444751 (E_RNA) where: Base-Base interactions energy: -542.270 where: short stacking energy: -232.078 Base-Backbone interact. energy: 0.622 local terms energy: -232.797253 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -768.250465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.250465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.768393 (E_RNA) where: Base-Base interactions energy: -553.253 where: short stacking energy: -222.912 Base-Backbone interact. energy: 2.356 local terms energy: -223.870730 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -734.254182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.254182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.246434 (E_RNA) where: Base-Base interactions energy: -523.600 where: short stacking energy: -210.108 Base-Backbone interact. energy: -3.132 local terms energy: -212.514794 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 4.992 (S_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: 154 Temperature: 1.200000 Total energy: -686.517949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.517949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.124510 (E_RNA) where: Base-Base interactions energy: -488.026 where: short stacking energy: -217.245 Base-Backbone interact. energy: 0.710 local terms energy: -201.808516 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -659.926969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.926969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.044719 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -182.606 Base-Backbone interact. energy: 3.867 local terms energy: -196.375816 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -630.255188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.255188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.594787 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -179.691 Base-Backbone interact. energy: -0.355 local terms energy: -194.184721 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -610.211474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358443 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -166.674 Base-Backbone interact. energy: -1.224 local terms energy: -185.885860 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -869.492873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.492873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.168954 (E_RNA) where: Base-Base interactions energy: -623.554 where: short stacking energy: -252.802 Base-Backbone interact. energy: -0.555 local terms energy: -251.059970 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 5.676 (S_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: -844.646454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.646454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.002896 (E_RNA) where: Base-Base interactions energy: -592.381 where: short stacking energy: -248.057 Base-Backbone interact. energy: -1.328 local terms energy: -253.294524 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -819.966920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.966920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.253854 (E_RNA) where: Base-Base interactions energy: -573.851 where: short stacking energy: -239.235 Base-Backbone interact. energy: 2.592 local terms energy: -253.994763 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -798.020108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.020108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.694377 (E_RNA) where: Base-Base interactions energy: -554.842 where: short stacking energy: -226.592 Base-Backbone interact. energy: -1.272 local terms energy: -242.581095 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -758.612155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.612155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.876157 (E_RNA) where: Base-Base interactions energy: -528.655 where: short stacking energy: -205.337 Base-Backbone interact. energy: -0.272 local terms energy: -237.949281 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -696.745726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.745726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.886832 (E_RNA) where: Base-Base interactions energy: -490.651 where: short stacking energy: -207.692 Base-Backbone interact. energy: 0.320 local terms energy: -209.556065 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -732.832172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.832172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.890772 (E_RNA) where: Base-Base interactions energy: -512.220 where: short stacking energy: -200.976 Base-Backbone interact. energy: 5.227 local terms energy: -231.897536 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -644.082266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.664283 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -179.745 Base-Backbone interact. energy: -3.310 local terms energy: -203.847223 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -652.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.189419 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -181.174 Base-Backbone interact. energy: 0.388 local terms energy: -216.859900 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -591.630574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157425 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -166.011 Base-Backbone interact. energy: 0.125 local terms energy: -181.980929 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -873.980815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.980815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.663253 (E_RNA) where: Base-Base interactions energy: -620.710 where: short stacking energy: -255.286 Base-Backbone interact. energy: -0.598 local terms energy: -258.355045 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -847.283936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.283936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.668448 (E_RNA) where: Base-Base interactions energy: -609.627 where: short stacking energy: -223.493 Base-Backbone interact. energy: -0.295 local terms energy: -244.746172 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -71.079 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -816.910057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.910057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.289551 (E_RNA) where: Base-Base interactions energy: -567.442 where: short stacking energy: -244.963 Base-Backbone interact. energy: -1.881 local terms energy: -252.965722 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -71.071 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -774.583264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.583264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.142263 (E_RNA) where: Base-Base interactions energy: -547.076 where: short stacking energy: -224.069 Base-Backbone interact. energy: -1.092 local terms energy: -227.974183 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -777.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.816821 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -223.217 Base-Backbone interact. energy: -1.352 local terms energy: -238.026275 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -702.002952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.002952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.922413 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -192.247 Base-Backbone interact. energy: -1.026 local terms energy: -226.494918 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -689.797209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.797209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.776422 (E_RNA) where: Base-Base interactions energy: -488.436 where: short stacking energy: -196.349 Base-Backbone interact. energy: 5.413 local terms energy: -213.752927 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -651.225493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.225493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.480707 (E_RNA) where: Base-Base interactions energy: -472.356 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.237 local terms energy: -179.887729 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -615.450466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.450466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.617031 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.668 local terms energy: -195.979807 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -634.391758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.391758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.427990 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -174.531 Base-Backbone interact. energy: 2.738 local terms energy: -195.748653 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -866.538649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.538649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.414554 (E_RNA) where: Base-Base interactions energy: -612.780 where: short stacking energy: -247.004 Base-Backbone interact. energy: -1.600 local terms energy: -258.034655 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -852.538725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.538725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.122681 (E_RNA) where: Base-Base interactions energy: -609.025 where: short stacking energy: -238.533 Base-Backbone interact. energy: 1.446 local terms energy: -250.543105 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 5.584 (S_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: 157 Temperature: 1.000000 Total energy: -824.328678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.328678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.150630 (E_RNA) where: Base-Base interactions energy: -588.710 where: short stacking energy: -240.064 Base-Backbone interact. energy: 2.801 local terms energy: -243.241100 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -774.780328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.780328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.069311 (E_RNA) where: Base-Base interactions energy: -561.472 where: short stacking energy: -244.208 Base-Backbone interact. energy: 1.231 local terms energy: -219.827537 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -769.100107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.100107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.571834 (E_RNA) where: Base-Base interactions energy: -535.676 where: short stacking energy: -222.365 Base-Backbone interact. energy: -0.919 local terms energy: -232.976088 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -710.410060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.410060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.043813 (E_RNA) where: Base-Base interactions energy: -497.109 where: short stacking energy: -210.543 Base-Backbone interact. energy: -1.484 local terms energy: -213.450463 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -707.692749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.692749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.716740 (E_RNA) where: Base-Base interactions energy: -508.640 where: short stacking energy: -185.663 Base-Backbone interact. energy: 0.239 local terms energy: -205.315398 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -665.983501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.983501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.653881 (E_RNA) where: Base-Base interactions energy: -455.015 where: short stacking energy: -188.281 Base-Backbone interact. energy: -0.602 local terms energy: -212.036918 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -628.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.086368 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -168.092 Base-Backbone interact. energy: 4.410 local terms energy: -204.410242 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -612.163973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.163973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617789 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -183.297 Base-Backbone interact. energy: 1.061 local terms energy: -179.587384 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -868.313567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.313567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.122591 (E_RNA) where: Base-Base interactions energy: -611.403 where: short stacking energy: -239.121 Base-Backbone interact. energy: -0.831 local terms energy: -261.888403 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -873.858385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.858385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.500779 (E_RNA) where: Base-Base interactions energy: -606.047 where: short stacking energy: -233.475 Base-Backbone interact. energy: -3.382 local terms energy: -270.072255 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -810.395217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.395217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.704052 (E_RNA) where: Base-Base interactions energy: -569.904 where: short stacking energy: -230.635 Base-Backbone interact. energy: 0.583 local terms energy: -246.382791 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -779.514823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.514823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.927808 (E_RNA) where: Base-Base interactions energy: -561.071 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.212 local terms energy: -223.644912 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -762.829762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.829762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.470335 (E_RNA) where: Base-Base interactions energy: -512.632 where: short stacking energy: -220.479 Base-Backbone interact. energy: -1.617 local terms energy: -249.220799 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -722.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.712152 (E_RNA) where: Base-Base interactions energy: -521.067 where: short stacking energy: -200.858 Base-Backbone interact. energy: 1.886 local terms energy: -205.530563 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -706.567166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.567166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.011324 (E_RNA) where: Base-Base interactions energy: -489.688 where: short stacking energy: -198.561 Base-Backbone interact. energy: -1.801 local terms energy: -218.521971 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -669.851111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.851111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.985230 (E_RNA) where: Base-Base interactions energy: -460.204 where: short stacking energy: -191.283 Base-Backbone interact. energy: -0.614 local terms energy: -210.166880 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -656.342481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.342481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.508873 (E_RNA) where: Base-Base interactions energy: -454.364 where: short stacking energy: -181.299 Base-Backbone interact. energy: -0.114 local terms energy: -203.030920 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -612.060860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245089 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -154.785 Base-Backbone interact. energy: -3.473 local terms energy: -208.312588 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -869.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.716531 (E_RNA) where: Base-Base interactions energy: -600.186 where: short stacking energy: -250.263 Base-Backbone interact. energy: 0.345 local terms energy: -275.875049 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -850.839920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.839920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.481087 (E_RNA) where: Base-Base interactions energy: -593.340 where: short stacking energy: -235.508 Base-Backbone interact. energy: -0.780 local terms energy: -262.361610 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 5.641 (S_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: 159 Temperature: 1.000000 Total energy: -821.297646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.297646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.396188 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -244.155 Base-Backbone interact. energy: 7.300 local terms energy: -248.364263 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -776.703744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.703744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.667999 (E_RNA) where: Base-Base interactions energy: -532.706 where: short stacking energy: -225.129 Base-Backbone interact. energy: -1.065 local terms energy: -243.896680 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -761.520070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.520070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.820105 (E_RNA) where: Base-Base interactions energy: -544.219 where: short stacking energy: -223.811 Base-Backbone interact. energy: -1.728 local terms energy: -221.873075 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -701.669804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.447760 (E_RNA) where: Base-Base interactions energy: -481.436 where: short stacking energy: -180.267 Base-Backbone interact. energy: -1.146 local terms energy: -223.865562 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -694.553061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.553061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.173987 (E_RNA) where: Base-Base interactions energy: -484.636 where: short stacking energy: -205.804 Base-Backbone interact. energy: -1.970 local terms energy: -211.568548 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -649.461432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.461432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.906820 (E_RNA) where: Base-Base interactions energy: -452.519 where: short stacking energy: -182.785 Base-Backbone interact. energy: -2.031 local terms energy: -197.356797 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -622.811422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.811422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.814604 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -176.767 Base-Backbone interact. energy: -1.827 local terms energy: -186.253259 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -598.728760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234416 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -158.446 Base-Backbone interact. energy: -3.464 local terms energy: -155.420755 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -870.075085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.075085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.455388 (E_RNA) where: Base-Base interactions energy: -619.504 where: short stacking energy: -254.329 Base-Backbone interact. energy: -0.540 local terms energy: -255.411634 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: 5.380 (S_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: 160 Temperature: 0.950000 Total energy: -859.398719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.398719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.099984 (E_RNA) where: Base-Base interactions energy: -607.402 where: short stacking energy: -251.078 Base-Backbone interact. energy: 1.400 local terms energy: -259.098908 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -70.675 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -812.424209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.424209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.090496 (E_RNA) where: Base-Base interactions energy: -567.574 where: short stacking energy: -236.031 Base-Backbone interact. energy: 0.804 local terms energy: -250.321173 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -767.111462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.111462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.763569 (E_RNA) where: Base-Base interactions energy: -537.856 where: short stacking energy: -216.869 Base-Backbone interact. energy: -1.076 local terms energy: -228.831504 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -769.620044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.620044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.458016 (E_RNA) where: Base-Base interactions energy: -541.642 where: short stacking energy: -225.177 Base-Backbone interact. energy: -0.311 local terms energy: -234.505205 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -691.874135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.868222 (E_RNA) where: Base-Base interactions energy: -483.992 where: short stacking energy: -197.041 Base-Backbone interact. energy: 2.125 local terms energy: -215.001209 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -698.557911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.557911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.331974 (E_RNA) where: Base-Base interactions energy: -502.225 where: short stacking energy: -207.665 Base-Backbone interact. energy: -0.362 local terms energy: -196.745242 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -665.857897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.857897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.492243 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -201.042 Base-Backbone interact. energy: -0.608 local terms energy: -220.778041 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -641.854204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.854204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.601033 (E_RNA) where: Base-Base interactions energy: -456.920 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.806 local terms energy: -185.874138 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -598.452981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006145 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -168.868 Base-Backbone interact. energy: 0.543 local terms energy: -187.407307 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -879.979728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.979728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.340064 (E_RNA) where: Base-Base interactions energy: -614.252 where: short stacking energy: -241.471 Base-Backbone interact. energy: 0.539 local terms energy: -271.627378 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -864.603285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.603285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.561520 (E_RNA) where: Base-Base interactions energy: -614.955 where: short stacking energy: -235.903 Base-Backbone interact. energy: -0.744 local terms energy: -254.862303 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 5.958 (S_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: 161 Temperature: 1.000000 Total energy: -838.186103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.186103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.632019 (E_RNA) where: Base-Base interactions energy: -571.447 where: short stacking energy: -245.500 Base-Backbone interact. energy: -1.441 local terms energy: -269.743852 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -772.709611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.709611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.605682 (E_RNA) where: Base-Base interactions energy: -544.491 where: short stacking energy: -231.986 Base-Backbone interact. energy: -0.646 local terms energy: -228.469290 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -757.212582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.212582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.384575 (E_RNA) where: Base-Base interactions energy: -528.403 where: short stacking energy: -218.148 Base-Backbone interact. energy: -1.278 local terms energy: -232.703458 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -737.155906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.155906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.337452 (E_RNA) where: Base-Base interactions energy: -516.350 where: short stacking energy: -211.753 Base-Backbone interact. energy: 8.394 local terms energy: -230.381898 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -690.338598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.338598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.863279 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -199.848 Base-Backbone interact. energy: -1.239 local terms energy: -212.133415 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -711.046011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.046011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.770826 (E_RNA) where: Base-Base interactions energy: -504.768 where: short stacking energy: -188.809 Base-Backbone interact. energy: 1.113 local terms energy: -209.115927 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -627.220439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.220439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.716632 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.479 local terms energy: -206.756744 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -617.811683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.090716 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.506 local terms energy: -194.731269 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -879.763124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.763124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.851353 (E_RNA) where: Base-Base interactions energy: -629.621 where: short stacking energy: -240.847 Base-Backbone interact. energy: -1.393 local terms energy: -254.837377 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -71.567 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -886.627223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.627223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.524133 (E_RNA) where: Base-Base interactions energy: -629.220 where: short stacking energy: -261.241 Base-Backbone interact. energy: -1.911 local terms energy: -262.393772 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -801.193295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.193295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.921160 (E_RNA) where: Base-Base interactions energy: -554.031 where: short stacking energy: -224.373 Base-Backbone interact. energy: -0.610 local terms energy: -247.280008 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -809.503047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.503047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.825621 (E_RNA) where: Base-Base interactions energy: -549.657 where: short stacking energy: -232.631 Base-Backbone interact. energy: -0.923 local terms energy: -264.245452 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -773.341563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.341563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.757911 (E_RNA) where: Base-Base interactions energy: -544.126 where: short stacking energy: -220.564 Base-Backbone interact. energy: -1.594 local terms energy: -234.037970 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -718.596937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.596937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.304598 (E_RNA) where: Base-Base interactions energy: -507.632 where: short stacking energy: -216.255 Base-Backbone interact. energy: -0.496 local terms energy: -211.176133 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -727.892521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.892521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.878641 (E_RNA) where: Base-Base interactions energy: -525.921 where: short stacking energy: -210.096 Base-Backbone interact. energy: -1.416 local terms energy: -201.541309 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -640.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.578376 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -183.124 Base-Backbone interact. energy: -1.231 local terms energy: -192.160517 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -631.925186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.925186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958326 (E_RNA) where: Base-Base interactions energy: -452.337 where: short stacking energy: -193.828 Base-Backbone interact. energy: -1.678 local terms energy: -180.943260 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 3.033 (S_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: 162 Temperature: 1.350000 Total energy: -617.236554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.236554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.276060 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -167.447 Base-Backbone interact. energy: 0.522 local terms energy: -190.772042 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -869.862426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.862426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.693153 (E_RNA) where: Base-Base interactions energy: -621.826 where: short stacking energy: -238.268 Base-Backbone interact. energy: 2.612 local terms energy: -256.479786 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -73.616 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -851.478899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.478899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.176239 (E_RNA) where: Base-Base interactions energy: -607.209 where: short stacking energy: -246.805 Base-Backbone interact. energy: 1.704 local terms energy: -252.671381 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -821.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.148374 (E_RNA) where: Base-Base interactions energy: -555.672 where: short stacking energy: -242.395 Base-Backbone interact. energy: -1.330 local terms energy: -265.146684 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -797.438379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.438379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.399439 (E_RNA) where: Base-Base interactions energy: -556.672 where: short stacking energy: -233.311 Base-Backbone interact. energy: 1.126 local terms energy: -246.854056 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -780.641942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.641942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.993014 (E_RNA) where: Base-Base interactions energy: -550.077 where: short stacking energy: -229.347 Base-Backbone interact. energy: 0.631 local terms energy: -237.546322 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -723.412811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.412811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.652990 (E_RNA) where: Base-Base interactions energy: -513.695 where: short stacking energy: -195.881 Base-Backbone interact. energy: -2.114 local terms energy: -208.843954 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -720.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.770485 (E_RNA) where: Base-Base interactions energy: -497.959 where: short stacking energy: -209.463 Base-Backbone interact. energy: 0.425 local terms energy: -224.236972 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -647.468305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.468305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.538485 (E_RNA) where: Base-Base interactions energy: -455.894 where: short stacking energy: -198.047 Base-Backbone interact. energy: -2.232 local terms energy: -190.411697 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -651.840838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.840838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.455975 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -185.932 Base-Backbone interact. energy: -0.968 local terms energy: -201.923311 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -597.460460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.859430 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.778 local terms energy: -215.271425 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 6.399 (S_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: 164 Temperature: 0.900000 Total energy: -872.844640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.844640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.429003 (E_RNA) where: Base-Base interactions energy: -605.351 where: short stacking energy: -239.764 Base-Backbone interact. energy: -1.286 local terms energy: -272.791591 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -849.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.514286 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -245.290 Base-Backbone interact. energy: -0.758 local terms energy: -257.186444 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -822.658944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.658944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.792901 (E_RNA) where: Base-Base interactions energy: -571.612 where: short stacking energy: -239.598 Base-Backbone interact. energy: -1.484 local terms energy: -254.697405 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -794.582355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.582355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.187898 (E_RNA) where: Base-Base interactions energy: -558.968 where: short stacking energy: -231.971 Base-Backbone interact. energy: -0.294 local terms energy: -235.925505 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -766.393649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.393649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.251828 (E_RNA) where: Base-Base interactions energy: -539.423 where: short stacking energy: -215.444 Base-Backbone interact. energy: -0.261 local terms energy: -233.568469 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -741.810891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.810891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.777832 (E_RNA) where: Base-Base interactions energy: -522.866 where: short stacking energy: -206.304 Base-Backbone interact. energy: 0.305 local terms energy: -220.216529 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -673.672490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.672490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.625400 (E_RNA) where: Base-Base interactions energy: -473.387 where: short stacking energy: -198.178 Base-Backbone interact. energy: 0.947 local terms energy: -202.185755 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -653.377433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.377433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.429769 (E_RNA) where: Base-Base interactions energy: -455.765 where: short stacking energy: -185.958 Base-Backbone interact. energy: -1.787 local terms energy: -197.876926 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -643.133757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.133757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.707104 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -178.572 Base-Backbone interact. energy: -2.799 local terms energy: -194.581340 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -635.286619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.286619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.992092 (E_RNA) where: Base-Base interactions energy: -450.037 where: short stacking energy: -196.454 Base-Backbone interact. energy: -1.024 local terms energy: -187.930633 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -875.185797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.185797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.185195 (E_RNA) where: Base-Base interactions energy: -619.303 where: short stacking energy: -240.689 Base-Backbone interact. energy: -0.765 local terms energy: -261.117263 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 5.999 (S_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: 165 Temperature: 0.950000 Total energy: -843.935099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.935099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.484424 (E_RNA) where: Base-Base interactions energy: -589.012 where: short stacking energy: -253.303 Base-Backbone interact. energy: -2.313 local terms energy: -257.159189 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -842.894905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.894905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.116242 (E_RNA) where: Base-Base interactions energy: -599.496 where: short stacking energy: -239.657 Base-Backbone interact. energy: 1.249 local terms energy: -249.869160 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -784.911403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.911403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.347516 (E_RNA) where: Base-Base interactions energy: -556.347 where: short stacking energy: -209.828 Base-Backbone interact. energy: -3.514 local terms energy: -230.486753 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -753.716660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.716660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.648347 (E_RNA) where: Base-Base interactions energy: -527.777 where: short stacking energy: -215.962 Base-Backbone interact. energy: -0.483 local terms energy: -229.387855 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -735.699339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.699339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.718153 (E_RNA) where: Base-Base interactions energy: -500.434 where: short stacking energy: -190.398 Base-Backbone interact. energy: 0.354 local terms energy: -236.637927 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -681.751246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.751246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.389528 (E_RNA) where: Base-Base interactions energy: -467.252 where: short stacking energy: -183.543 Base-Backbone interact. energy: -1.955 local terms energy: -215.181782 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 2.638 (S_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: 165 Temperature: 1.250000 Total energy: -683.797338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.797338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.838727 (E_RNA) where: Base-Base interactions energy: -470.027 where: short stacking energy: -200.405 Base-Backbone interact. energy: 0.013 local terms energy: -217.824149 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -644.706447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.706447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.863033 (E_RNA) where: Base-Base interactions energy: -454.977 where: short stacking energy: -200.817 Base-Backbone interact. energy: -1.915 local terms energy: -188.971589 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -626.935053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.935053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.861135 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -174.795 Base-Backbone interact. energy: -1.096 local terms energy: -199.700655 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -861.553161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.553161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.077533 (E_RNA) where: Base-Base interactions energy: -602.649 where: short stacking energy: -256.933 Base-Backbone interact. energy: -1.120 local terms energy: -262.309008 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -841.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.244301 (E_RNA) where: Base-Base interactions energy: -584.676 where: short stacking energy: -239.451 Base-Backbone interact. energy: -1.940 local terms energy: -259.628631 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -824.541877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.541877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.962731 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -233.283 Base-Backbone interact. energy: -5.311 local terms energy: -242.858420 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -782.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.064027 (E_RNA) where: Base-Base interactions energy: -545.629 where: short stacking energy: -211.252 Base-Backbone interact. energy: 2.318 local terms energy: -244.752485 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -766.024602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.024602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.926993 (E_RNA) where: Base-Base interactions energy: -537.258 where: short stacking energy: -219.314 Base-Backbone interact. energy: -1.945 local terms energy: -227.723641 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -735.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.431749 (E_RNA) where: Base-Base interactions energy: -510.652 where: short stacking energy: -208.512 Base-Backbone interact. energy: -1.485 local terms energy: -225.294356 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -671.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.278425 (E_RNA) where: Base-Base interactions energy: -470.136 where: short stacking energy: -205.311 Base-Backbone interact. energy: -0.434 local terms energy: -202.708187 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -677.534063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.534063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.357405 (E_RNA) where: Base-Base interactions energy: -469.975 where: short stacking energy: -184.917 Base-Backbone interact. energy: 0.816 local terms energy: -209.198096 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -646.369058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.369058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.148365 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -185.031 Base-Backbone interact. energy: 0.175 local terms energy: -203.528166 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -590.430708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413922 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.771 local terms energy: -203.315899 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -851.390698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.390698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.493254 (E_RNA) where: Base-Base interactions energy: -609.169 where: short stacking energy: -249.474 Base-Backbone interact. energy: -1.553 local terms energy: -245.771382 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -859.127961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.127961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.664017 (E_RNA) where: Base-Base interactions energy: -598.306 where: short stacking energy: -254.267 Base-Backbone interact. energy: -0.407 local terms energy: -266.950681 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -833.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.065422 (E_RNA) where: Base-Base interactions energy: -595.078 where: short stacking energy: -238.415 Base-Backbone interact. energy: -0.865 local terms energy: -243.122231 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -796.570805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.570805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.149740 (E_RNA) where: Base-Base interactions energy: -556.067 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.942 local terms energy: -245.139918 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 5.579 (S_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: 167 Temperature: 1.100000 Total energy: -762.785519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.785519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.517151 (E_RNA) where: Base-Base interactions energy: -544.544 where: short stacking energy: -215.449 Base-Backbone interact. energy: 0.564 local terms energy: -219.537128 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -716.229861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.229861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.304113 (E_RNA) where: Base-Base interactions energy: -508.851 where: short stacking energy: -190.924 Base-Backbone interact. energy: -1.296 local terms energy: -208.156949 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -662.092254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.092254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.367240 (E_RNA) where: Base-Base interactions energy: -465.821 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.148 local terms energy: -199.398745 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -682.941772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.941772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.544705 (E_RNA) where: Base-Base interactions energy: -460.197 where: short stacking energy: -180.751 Base-Backbone interact. energy: -1.946 local terms energy: -225.401841 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 4.603 (S_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: 167 Temperature: 1.300000 Total energy: -662.795956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.040927 (E_RNA) where: Base-Base interactions energy: -453.257 where: short stacking energy: -178.373 Base-Backbone interact. energy: 0.222 local terms energy: -211.005884 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -586.806065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571389 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.793 local terms energy: -169.531927 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -851.296653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.296653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.215618 (E_RNA) where: Base-Base interactions energy: -590.956 where: short stacking energy: -243.117 Base-Backbone interact. energy: -0.721 local terms energy: -265.539124 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 5.919 (S_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: 168 Temperature: 0.950000 Total energy: -846.589930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.589930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.726788 (E_RNA) where: Base-Base interactions energy: -596.484 where: short stacking energy: -240.821 Base-Backbone interact. energy: -2.078 local terms energy: -253.164755 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -836.148150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.148150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.462491 (E_RNA) where: Base-Base interactions energy: -588.615 where: short stacking energy: -221.460 Base-Backbone interact. energy: -0.488 local terms energy: -254.359285 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -806.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.240231 (E_RNA) where: Base-Base interactions energy: -575.362 where: short stacking energy: -225.175 Base-Backbone interact. energy: -1.003 local terms energy: -235.874521 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -778.253014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.253014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.916818 (E_RNA) where: Base-Base interactions energy: -541.799 where: short stacking energy: -218.328 Base-Backbone interact. energy: -0.380 local terms energy: -236.737947 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -725.127805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.127805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.879445 (E_RNA) where: Base-Base interactions energy: -525.157 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.922 local terms energy: -199.800675 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -676.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.619709 (E_RNA) where: Base-Base interactions energy: -476.523 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.099 local terms energy: -204.997856 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -654.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.506867 (E_RNA) where: Base-Base interactions energy: -456.802 where: short stacking energy: -202.135 Base-Backbone interact. energy: -0.637 local terms energy: -199.068076 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -645.787447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.787447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.030720 (E_RNA) where: Base-Base interactions energy: -473.266 where: short stacking energy: -187.053 Base-Backbone interact. energy: 6.692 local terms energy: -180.457553 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -595.761628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.761628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249649 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.064 local terms energy: -197.024896 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -869.882575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.882575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.160167 (E_RNA) where: Base-Base interactions energy: -601.036 where: short stacking energy: -242.119 Base-Backbone interact. energy: -0.640 local terms energy: -274.483570 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -847.462729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.762536 (E_RNA) where: Base-Base interactions energy: -598.250 where: short stacking energy: -240.969 Base-Backbone interact. energy: -1.964 local terms energy: -253.548931 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -840.579622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.579622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.929114 (E_RNA) where: Base-Base interactions energy: -584.282 where: short stacking energy: -247.683 Base-Backbone interact. energy: -1.875 local terms energy: -259.772153 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -772.694594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.398083 (E_RNA) where: Base-Base interactions energy: -553.049 where: short stacking energy: -219.368 Base-Backbone interact. energy: -0.526 local terms energy: -220.823226 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -767.567197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.567197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.869784 (E_RNA) where: Base-Base interactions energy: -546.915 where: short stacking energy: -242.157 Base-Backbone interact. energy: 0.685 local terms energy: -227.639411 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -696.922766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.922766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.096367 (E_RNA) where: Base-Base interactions energy: -488.941 where: short stacking energy: -196.835 Base-Backbone interact. energy: -0.949 local terms energy: -208.206206 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -726.620004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.620004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.011803 (E_RNA) where: Base-Base interactions energy: -502.956 where: short stacking energy: -226.297 Base-Backbone interact. energy: 0.296 local terms energy: -225.351117 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -643.449687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.449687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.544538 (E_RNA) where: Base-Base interactions energy: -436.027 where: short stacking energy: -180.778 Base-Backbone interact. energy: 0.589 local terms energy: -209.105764 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -634.419517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.419517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.387598 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.827 local terms energy: -201.935519 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -611.945650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.945650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786924 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -166.538 Base-Backbone interact. energy: 2.037 local terms energy: -190.142755 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -878.607414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.607414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.189259 (E_RNA) where: Base-Base interactions energy: -614.870 where: short stacking energy: -251.448 Base-Backbone interact. energy: -0.744 local terms energy: -268.574510 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -835.951969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.951969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.191420 (E_RNA) where: Base-Base interactions energy: -594.152 where: short stacking energy: -249.101 Base-Backbone interact. energy: -0.092 local terms energy: -247.947458 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -833.201837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.201837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.667731 (E_RNA) where: Base-Base interactions energy: -573.348 where: short stacking energy: -239.120 Base-Backbone interact. energy: -1.814 local terms energy: -263.505818 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -796.940888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.940888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.457349 (E_RNA) where: Base-Base interactions energy: -575.555 where: short stacking energy: -215.882 Base-Backbone interact. energy: 0.460 local terms energy: -222.362697 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -776.055824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.055824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.686063 (E_RNA) where: Base-Base interactions energy: -547.925 where: short stacking energy: -222.763 Base-Backbone interact. energy: -0.649 local terms energy: -233.111332 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -697.088750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.088750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.192631 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -203.536 Base-Backbone interact. energy: -0.907 local terms energy: -229.802490 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -719.898239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.898239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.556557 (E_RNA) where: Base-Base interactions energy: -523.823 where: short stacking energy: -201.904 Base-Backbone interact. energy: -1.297 local terms energy: -195.436861 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -646.265430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.265430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.852235 (E_RNA) where: Base-Base interactions energy: -453.329 where: short stacking energy: -163.257 Base-Backbone interact. energy: -1.892 local terms energy: -191.631540 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -639.303665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.303665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.297125 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.656 local terms energy: -219.249655 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -587.413773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278627 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -164.028 Base-Backbone interact. energy: -1.540 local terms energy: -179.710153 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -879.560045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.560045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.292887 (E_RNA) where: Base-Base interactions energy: -626.800 where: short stacking energy: -251.220 Base-Backbone interact. energy: -1.702 local terms energy: -256.791073 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -841.238898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.238898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.003110 (E_RNA) where: Base-Base interactions energy: -593.650 where: short stacking energy: -231.069 Base-Backbone interact. energy: -0.649 local terms energy: -254.704639 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -820.683230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.950179 (E_RNA) where: Base-Base interactions energy: -573.518 where: short stacking energy: -236.657 Base-Backbone interact. energy: -2.017 local terms energy: -249.415287 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -792.755090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.755090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.609943 (E_RNA) where: Base-Base interactions energy: -550.490 where: short stacking energy: -233.120 Base-Backbone interact. energy: -0.556 local terms energy: -247.564740 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -765.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.153989 (E_RNA) where: Base-Base interactions energy: -528.688 where: short stacking energy: -215.112 Base-Backbone interact. energy: -1.589 local terms energy: -235.876693 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -734.587410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.587410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.008861 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -204.017 Base-Backbone interact. energy: -0.236 local terms energy: -231.929723 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -672.853926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.670801 (E_RNA) where: Base-Base interactions energy: -475.607 where: short stacking energy: -190.656 Base-Backbone interact. energy: -2.438 local terms energy: -200.625835 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -683.126257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.126257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.271160 (E_RNA) where: Base-Base interactions energy: -489.924 where: short stacking energy: -191.177 Base-Backbone interact. energy: 5.668 local terms energy: -200.014779 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -639.485473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.485473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.137647 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -185.289 Base-Backbone interact. energy: 2.383 local terms energy: -204.482512 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -615.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.764314 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -182.721 Base-Backbone interact. energy: 2.089 local terms energy: -192.365092 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.692 (S_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: 172 Temperature: 0.900000 Total energy: -884.178976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.178976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.988245 (E_RNA) where: Base-Base interactions energy: -627.003 where: short stacking energy: -250.518 Base-Backbone interact. energy: 0.560 local terms energy: -263.544754 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -840.867121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.867121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.677728 (E_RNA) where: Base-Base interactions energy: -595.489 where: short stacking energy: -223.081 Base-Backbone interact. energy: -0.313 local terms energy: -250.875528 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -811.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.306022 (E_RNA) where: Base-Base interactions energy: -570.138 where: short stacking energy: -234.614 Base-Backbone interact. energy: -1.592 local terms energy: -246.576267 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 6.957 (S_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: 172 Temperature: 1.050000 Total energy: -812.702726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.702726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.591407 (E_RNA) where: Base-Base interactions energy: -579.208 where: short stacking energy: -242.252 Base-Backbone interact. energy: -1.911 local terms energy: -236.472518 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -782.508362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.508362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.938898 (E_RNA) where: Base-Base interactions energy: -547.306 where: short stacking energy: -230.798 Base-Backbone interact. energy: -0.906 local terms energy: -234.726376 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -740.623056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.623056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.299228 (E_RNA) where: Base-Base interactions energy: -531.716 where: short stacking energy: -219.207 Base-Backbone interact. energy: -0.850 local terms energy: -208.733008 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -693.935575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.753373 (E_RNA) where: Base-Base interactions energy: -492.413 where: short stacking energy: -210.431 Base-Backbone interact. energy: -0.322 local terms energy: -204.018542 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -633.263125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.263125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.464853 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -184.176 Base-Backbone interact. energy: -1.286 local terms energy: -195.939734 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -611.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.618794 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -155.709 Base-Backbone interact. energy: -1.409 local terms energy: -193.399600 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -612.571012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.498711 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -171.510 Base-Backbone interact. energy: -1.291 local terms energy: -206.989107 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -876.124243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.124243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.509393 (E_RNA) where: Base-Base interactions energy: -609.988 where: short stacking energy: -252.571 Base-Backbone interact. energy: -0.625 local terms energy: -271.895606 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -862.885311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.885311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.090531 (E_RNA) where: Base-Base interactions energy: -607.558 where: short stacking energy: -241.535 Base-Backbone interact. energy: -0.693 local terms energy: -260.839225 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -814.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.570980 (E_RNA) where: Base-Base interactions energy: -584.878 where: short stacking energy: -238.306 Base-Backbone interact. energy: -1.006 local terms energy: -234.686881 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -784.893180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.893180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.596661 (E_RNA) where: Base-Base interactions energy: -549.436 where: short stacking energy: -234.101 Base-Backbone interact. energy: 0.275 local terms energy: -236.435129 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -790.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.363930 (E_RNA) where: Base-Base interactions energy: -531.388 where: short stacking energy: -220.046 Base-Backbone interact. energy: -1.336 local terms energy: -262.640246 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -751.303071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.303071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.730882 (E_RNA) where: Base-Base interactions energy: -535.514 where: short stacking energy: -212.574 Base-Backbone interact. energy: 3.086 local terms energy: -219.302794 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -732.580580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.580580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.547593 (E_RNA) where: Base-Base interactions energy: -515.559 where: short stacking energy: -205.783 Base-Backbone interact. energy: 1.322 local terms energy: -219.311201 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -650.806406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.806406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.714396 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -169.559 Base-Backbone interact. energy: 0.887 local terms energy: -208.899885 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -621.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.595709 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.587 local terms energy: -196.334508 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -627.789468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.789468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.413858 (E_RNA) where: Base-Base interactions energy: -444.827 where: short stacking energy: -186.234 Base-Backbone interact. energy: 0.123 local terms energy: -184.709252 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -876.525732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.525732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.712688 (E_RNA) where: Base-Base interactions energy: -618.967 where: short stacking energy: -249.112 Base-Backbone interact. energy: -1.237 local terms energy: -263.508624 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -852.549547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.549547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.072568 (E_RNA) where: Base-Base interactions energy: -612.544 where: short stacking energy: -243.283 Base-Backbone interact. energy: -1.231 local terms energy: -244.297281 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -801.191933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.191933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.742828 (E_RNA) where: Base-Base interactions energy: -570.428 where: short stacking energy: -224.323 Base-Backbone interact. energy: 0.213 local terms energy: -231.528020 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -802.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.675500 (E_RNA) where: Base-Base interactions energy: -564.247 where: short stacking energy: -235.764 Base-Backbone interact. energy: -1.199 local terms energy: -242.229505 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -774.524262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.524262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.054014 (E_RNA) where: Base-Base interactions energy: -544.441 where: short stacking energy: -225.873 Base-Backbone interact. energy: -1.172 local terms energy: -229.440606 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -782.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.878354 (E_RNA) where: Base-Base interactions energy: -553.253 where: short stacking energy: -230.506 Base-Backbone interact. energy: -2.784 local terms energy: -231.841509 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -735.659948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.659948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.293553 (E_RNA) where: Base-Base interactions energy: -530.439 where: short stacking energy: -213.695 Base-Backbone interact. energy: 0.094 local terms energy: -207.948139 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -652.862875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.862875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.274703 (E_RNA) where: Base-Base interactions energy: -455.632 where: short stacking energy: -207.581 Base-Backbone interact. energy: -1.225 local terms energy: -197.417062 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -653.697622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.697622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.030287 (E_RNA) where: Base-Base interactions energy: -460.285 where: short stacking energy: -176.088 Base-Backbone interact. energy: -1.609 local terms energy: -196.136181 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -615.727987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.727987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.458427 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -179.169 Base-Backbone interact. energy: 0.850 local terms energy: -197.975048 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -865.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.442057 (E_RNA) where: Base-Base interactions energy: -615.319 where: short stacking energy: -215.901 Base-Backbone interact. energy: 0.501 local terms energy: -257.623972 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -824.168691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.168691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.897068 (E_RNA) where: Base-Base interactions energy: -592.847 where: short stacking energy: -233.139 Base-Backbone interact. energy: -1.391 local terms energy: -236.658929 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -800.184361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.184361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.542218 (E_RNA) where: Base-Base interactions energy: -545.114 where: short stacking energy: -225.247 Base-Backbone interact. energy: -1.371 local terms energy: -254.056962 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -774.422062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.422062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.113329 (E_RNA) where: Base-Base interactions energy: -547.371 where: short stacking energy: -213.661 Base-Backbone interact. energy: -1.312 local terms energy: -226.430014 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -762.349049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.349049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.193022 (E_RNA) where: Base-Base interactions energy: -532.907 where: short stacking energy: -217.025 Base-Backbone interact. energy: -0.616 local terms energy: -233.669781 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -746.545623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.545623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.218146 (E_RNA) where: Base-Base interactions energy: -525.744 where: short stacking energy: -212.928 Base-Backbone interact. energy: -0.670 local terms energy: -221.804819 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -756.510915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.510915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.237231 (E_RNA) where: Base-Base interactions energy: -537.583 where: short stacking energy: -212.313 Base-Backbone interact. energy: -1.098 local terms energy: -222.556064 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -671.113546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.113546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.048715 (E_RNA) where: Base-Base interactions energy: -467.641 where: short stacking energy: -180.811 Base-Backbone interact. energy: -0.858 local terms energy: -205.550151 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -648.916303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.916303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.188048 (E_RNA) where: Base-Base interactions energy: -450.097 where: short stacking energy: -181.901 Base-Backbone interact. energy: -0.122 local terms energy: -199.968222 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -590.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.860854 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -167.323 Base-Backbone interact. energy: 1.809 local terms energy: -171.509535 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -876.025260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.025260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.279426 (E_RNA) where: Base-Base interactions energy: -617.697 where: short stacking energy: -234.995 Base-Backbone interact. energy: -0.187 local terms energy: -264.395091 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -828.169487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.169487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.470181 (E_RNA) where: Base-Base interactions energy: -582.645 where: short stacking energy: -223.047 Base-Backbone interact. energy: -0.683 local terms energy: -251.142239 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -814.903556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.903556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.641616 (E_RNA) where: Base-Base interactions energy: -567.707 where: short stacking energy: -239.657 Base-Backbone interact. energy: -1.459 local terms energy: -246.475586 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -766.500466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.500466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.236598 (E_RNA) where: Base-Base interactions energy: -550.649 where: short stacking energy: -222.182 Base-Backbone interact. energy: -0.630 local terms energy: -215.957313 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -763.219863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.219863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.649896 (E_RNA) where: Base-Base interactions energy: -520.627 where: short stacking energy: -215.534 Base-Backbone interact. energy: -0.588 local terms energy: -243.434939 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 1.430 (S_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: 176 Temperature: 1.150000 Total energy: -750.882637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.882637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.854218 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -212.847 Base-Backbone interact. energy: 6.015 local terms energy: -221.464230 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -746.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.158162 (E_RNA) where: Base-Base interactions energy: -534.077 where: short stacking energy: -211.676 Base-Backbone interact. energy: 3.820 local terms energy: -221.900880 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -703.944615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.944615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.738177 (E_RNA) where: Base-Base interactions energy: -486.869 where: short stacking energy: -203.973 Base-Backbone interact. energy: -0.914 local terms energy: -216.955458 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -614.802801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.582924 (E_RNA) where: Base-Base interactions energy: -445.708 where: short stacking energy: -171.582 Base-Backbone interact. energy: -1.010 local terms energy: -170.864677 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -587.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323686 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.077 local terms energy: -186.881470 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -878.646138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.646138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.638838 (E_RNA) where: Base-Base interactions energy: -618.576 where: short stacking energy: -255.607 Base-Backbone interact. energy: -1.420 local terms energy: -263.642907 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -836.889159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.889159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.308877 (E_RNA) where: Base-Base interactions energy: -580.905 where: short stacking energy: -237.717 Base-Backbone interact. energy: -1.256 local terms energy: -261.147872 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -792.849933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.849933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.672624 (E_RNA) where: Base-Base interactions energy: -550.713 where: short stacking energy: -219.721 Base-Backbone interact. energy: -0.764 local terms energy: -242.195479 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -783.756888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.756888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.587813 (E_RNA) where: Base-Base interactions energy: -541.759 where: short stacking energy: -230.447 Base-Backbone interact. energy: 0.132 local terms energy: -242.960500 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -779.875805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.875805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.380896 (E_RNA) where: Base-Base interactions energy: -531.257 where: short stacking energy: -214.496 Base-Backbone interact. energy: -1.624 local terms energy: -248.500208 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -745.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.499409 (E_RNA) where: Base-Base interactions energy: -509.464 where: short stacking energy: -208.079 Base-Backbone interact. energy: -1.019 local terms energy: -239.016976 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -731.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.951845 (E_RNA) where: Base-Base interactions energy: -517.160 where: short stacking energy: -203.882 Base-Backbone interact. energy: -1.760 local terms energy: -218.031756 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -654.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.310126 (E_RNA) where: Base-Base interactions energy: -450.951 where: short stacking energy: -175.309 Base-Backbone interact. energy: -1.323 local terms energy: -204.035979 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -661.067087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.067087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.922374 (E_RNA) where: Base-Base interactions energy: -477.903 where: short stacking energy: -192.224 Base-Backbone interact. energy: 0.827 local terms energy: -184.847023 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -578.086603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977552 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -145.252 Base-Backbone interact. energy: -2.284 local terms energy: -186.122117 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -857.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.639831 (E_RNA) where: Base-Base interactions energy: -612.486 where: short stacking energy: -241.469 Base-Backbone interact. energy: -3.163 local terms energy: -247.990089 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -833.250316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.250316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.796038 (E_RNA) where: Base-Base interactions energy: -589.112 where: short stacking energy: -248.056 Base-Backbone interact. energy: -1.848 local terms energy: -247.836061 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -812.382734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.382734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.800205 (E_RNA) where: Base-Base interactions energy: -576.823 where: short stacking energy: -230.868 Base-Backbone interact. energy: 0.908 local terms energy: -236.885143 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -781.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.668554 (E_RNA) where: Base-Base interactions energy: -534.308 where: short stacking energy: -237.596 Base-Backbone interact. energy: -1.255 local terms energy: -247.105616 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -751.989146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.989146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.242364 (E_RNA) where: Base-Base interactions energy: -527.656 where: short stacking energy: -212.869 Base-Backbone interact. energy: -1.806 local terms energy: -227.779800 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -738.739702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.851968 (E_RNA) where: Base-Base interactions energy: -520.556 where: short stacking energy: -218.681 Base-Backbone interact. energy: -2.727 local terms energy: -218.569485 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -689.743457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.743457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.278903 (E_RNA) where: Base-Base interactions energy: -481.367 where: short stacking energy: -206.900 Base-Backbone interact. energy: -1.195 local terms energy: -213.716987 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -651.534782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.534782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.720005 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -172.813 Base-Backbone interact. energy: -1.151 local terms energy: -208.176469 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -624.370692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.370692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.252114 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -176.918 Base-Backbone interact. energy: 1.817 local terms energy: -194.480888 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -617.150092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.150092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.087011 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.399 local terms energy: -186.597276 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -849.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.750047 (E_RNA) where: Base-Base interactions energy: -608.326 where: short stacking energy: -237.521 Base-Backbone interact. energy: -2.357 local terms energy: -245.066516 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -822.767100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.767100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.239964 (E_RNA) where: Base-Base interactions energy: -569.792 where: short stacking energy: -224.029 Base-Backbone interact. energy: -1.246 local terms energy: -252.201917 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -818.166721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.166721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.198727 (E_RNA) where: Base-Base interactions energy: -580.879 where: short stacking energy: -240.987 Base-Backbone interact. energy: 0.532 local terms energy: -243.851279 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -798.512621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.512621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.800899 (E_RNA) where: Base-Base interactions energy: -570.703 where: short stacking energy: -232.026 Base-Backbone interact. energy: -1.449 local terms energy: -230.648240 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -755.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.951942 (E_RNA) where: Base-Base interactions energy: -516.601 where: short stacking energy: -214.209 Base-Backbone interact. energy: -1.445 local terms energy: -237.906542 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -724.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.888071 (E_RNA) where: Base-Base interactions energy: -498.219 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.410 local terms energy: -228.258966 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 1.973 (S_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: 179 Temperature: 1.200000 Total energy: -678.005722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.005722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.747979 (E_RNA) where: Base-Base interactions energy: -472.316 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.508 local terms energy: -207.924084 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -657.670472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.670472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.575704 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -184.663 Base-Backbone interact. energy: -1.168 local terms energy: -212.058746 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -629.335200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.335200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.273093 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -179.513 Base-Backbone interact. energy: 0.056 local terms energy: -197.321385 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -572.817207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598109 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -163.806 Base-Backbone interact. energy: -2.452 local terms energy: -176.818955 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -863.493625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.493625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.946749 (E_RNA) where: Base-Base interactions energy: -603.718 where: short stacking energy: -226.943 Base-Backbone interact. energy: -1.574 local terms energy: -264.654745 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -813.275649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.275649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.253672 (E_RNA) where: Base-Base interactions energy: -563.502 where: short stacking energy: -225.628 Base-Backbone interact. energy: -2.036 local terms energy: -248.715521 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -816.042014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.042014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.894465 (E_RNA) where: Base-Base interactions energy: -581.492 where: short stacking energy: -248.699 Base-Backbone interact. energy: -2.332 local terms energy: -241.070260 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -811.805087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.805087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.648729 (E_RNA) where: Base-Base interactions energy: -583.992 where: short stacking energy: -234.970 Base-Backbone interact. energy: -0.575 local terms energy: -233.082038 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 5.844 (S_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: 180 Temperature: 1.100000 Total energy: -756.865668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.865668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.044468 (E_RNA) where: Base-Base interactions energy: -522.241 where: short stacking energy: -227.105 Base-Backbone interact. energy: -0.533 local terms energy: -235.270500 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -705.689992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.689992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.589804 (E_RNA) where: Base-Base interactions energy: -491.485 where: short stacking energy: -207.966 Base-Backbone interact. energy: -1.503 local terms energy: -213.601487 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -709.298018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.298018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.945711 (E_RNA) where: Base-Base interactions energy: -493.230 where: short stacking energy: -197.939 Base-Backbone interact. energy: -0.542 local terms energy: -220.173113 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -62.606 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -654.240352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.240352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.384470 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -182.243 Base-Backbone interact. energy: 0.203 local terms energy: -212.071385 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -628.229065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.229065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.994059 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -177.087 Base-Backbone interact. energy: -1.187 local terms energy: -186.233364 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -611.792752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.792752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.572475 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.775 local terms energy: -207.812333 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -854.412253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.086941 (E_RNA) where: Base-Base interactions energy: -625.460 where: short stacking energy: -252.345 Base-Backbone interact. energy: -0.683 local terms energy: -234.943936 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -838.798912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.798912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.660732 (E_RNA) where: Base-Base interactions energy: -593.546 where: short stacking energy: -242.377 Base-Backbone interact. energy: -0.824 local terms energy: -245.289955 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -820.572304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.838344 (E_RNA) where: Base-Base interactions energy: -584.003 where: short stacking energy: -239.197 Base-Backbone interact. energy: -0.157 local terms energy: -244.678074 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -809.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.458368 (E_RNA) where: Base-Base interactions energy: -572.083 where: short stacking energy: -231.258 Base-Backbone interact. energy: -0.470 local terms energy: -241.905404 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -759.765077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.765077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.729880 (E_RNA) where: Base-Base interactions energy: -517.868 where: short stacking energy: -221.350 Base-Backbone interact. energy: 0.062 local terms energy: -242.923554 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -721.655362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.655362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.633938 (E_RNA) where: Base-Base interactions energy: -500.190 where: short stacking energy: -214.997 Base-Backbone interact. energy: -1.089 local terms energy: -222.354414 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -703.159576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.159576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.931517 (E_RNA) where: Base-Base interactions energy: -490.973 where: short stacking energy: -205.962 Base-Backbone interact. energy: -1.734 local terms energy: -217.224456 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -619.809258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.809258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797858 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.841 local terms energy: -192.662436 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 1.989 (S_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: 181 Temperature: 1.300000 Total energy: -621.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.603752 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -172.071 Base-Backbone interact. energy: 0.832 local terms energy: -200.777708 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -609.963971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841492 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -179.543 Base-Backbone interact. energy: -0.246 local terms energy: -183.086199 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -890.138505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.138505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.800607 (E_RNA) where: Base-Base interactions energy: -636.875 where: short stacking energy: -249.895 Base-Backbone interact. energy: -1.034 local terms energy: -257.891247 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -848.539538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.539538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.069798 (E_RNA) where: Base-Base interactions energy: -597.341 where: short stacking energy: -235.771 Base-Backbone interact. energy: -1.462 local terms energy: -250.266311 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -834.336843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.336843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.291837 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -255.092 Base-Backbone interact. energy: -0.434 local terms energy: -251.081768 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -790.797405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.797405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.918452 (E_RNA) where: Base-Base interactions energy: -560.868 where: short stacking energy: -223.834 Base-Backbone interact. energy: -0.675 local terms energy: -236.375370 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -773.258576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.258576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.484940 (E_RNA) where: Base-Base interactions energy: -536.480 where: short stacking energy: -221.311 Base-Backbone interact. energy: -2.118 local terms energy: -236.886921 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -727.231841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.231841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.511582 (E_RNA) where: Base-Base interactions energy: -497.897 where: short stacking energy: -201.427 Base-Backbone interact. energy: -2.508 local terms energy: -229.107208 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -652.258683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.258683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.796605 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -183.068 Base-Backbone interact. energy: -1.578 local terms energy: -207.119425 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -650.840730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.840730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.169141 (E_RNA) where: Base-Base interactions energy: -447.312 where: short stacking energy: -180.336 Base-Backbone interact. energy: -1.301 local terms energy: -206.555940 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -645.937477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.937477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.026943 (E_RNA) where: Base-Base interactions energy: -453.632 where: short stacking energy: -187.808 Base-Backbone interact. energy: -2.003 local terms energy: -195.392313 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -617.532850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.532850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.612506 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -170.820 Base-Backbone interact. energy: -1.512 local terms energy: -185.888987 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -867.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.863590 (E_RNA) where: Base-Base interactions energy: -610.873 where: short stacking energy: -235.782 Base-Backbone interact. energy: -1.020 local terms energy: -259.970718 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -854.126847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.126847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.324010 (E_RNA) where: Base-Base interactions energy: -597.762 where: short stacking energy: -244.824 Base-Backbone interact. energy: -1.938 local terms energy: -255.623380 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -812.446783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.446783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.154826 (E_RNA) where: Base-Base interactions energy: -561.801 where: short stacking energy: -246.944 Base-Backbone interact. energy: -1.087 local terms energy: -255.266847 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -788.850812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.850812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.763397 (E_RNA) where: Base-Base interactions energy: -563.381 where: short stacking energy: -238.605 Base-Backbone interact. energy: -0.221 local terms energy: -231.160977 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -765.649013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.649013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.184352 (E_RNA) where: Base-Base interactions energy: -527.008 where: short stacking energy: -213.426 Base-Backbone interact. energy: -1.310 local terms energy: -237.866171 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -716.582006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.582006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.430852 (E_RNA) where: Base-Base interactions energy: -498.623 where: short stacking energy: -209.428 Base-Backbone interact. energy: -1.516 local terms energy: -218.292512 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -57.974 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -661.487494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.487494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.956847 (E_RNA) where: Base-Base interactions energy: -453.723 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.269 local terms energy: -208.964215 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -670.232777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.232777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.120108 (E_RNA) where: Base-Base interactions energy: -467.788 where: short stacking energy: -194.410 Base-Backbone interact. energy: -0.539 local terms energy: -202.793070 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -641.905173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.905173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.272706 (E_RNA) where: Base-Base interactions energy: -455.881 where: short stacking energy: -189.828 Base-Backbone interact. energy: -0.798 local terms energy: -186.593016 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -599.829368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438215 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.606 local terms energy: -186.296267 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -875.432971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.432971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.716148 (E_RNA) where: Base-Base interactions energy: -619.958 where: short stacking energy: -246.080 Base-Backbone interact. energy: -2.143 local terms energy: -259.614998 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -823.518309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.518309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.991753 (E_RNA) where: Base-Base interactions energy: -572.826 where: short stacking energy: -242.269 Base-Backbone interact. energy: -0.719 local terms energy: -250.446536 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -793.246844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.246844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.686739 (E_RNA) where: Base-Base interactions energy: -562.278 where: short stacking energy: -242.650 Base-Backbone interact. energy: -0.178 local terms energy: -237.230400 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -804.936605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.462164 (E_RNA) where: Base-Base interactions energy: -574.527 where: short stacking energy: -241.555 Base-Backbone interact. energy: -0.400 local terms energy: -234.535457 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -736.337062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.337062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.881932 (E_RNA) where: Base-Base interactions energy: -501.779 where: short stacking energy: -202.157 Base-Backbone interact. energy: -0.887 local terms energy: -236.215538 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -714.612826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.612826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.675998 (E_RNA) where: Base-Base interactions energy: -492.704 where: short stacking energy: -193.432 Base-Backbone interact. energy: -1.304 local terms energy: -221.668157 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -632.503076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.503076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.168072 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -163.970 Base-Backbone interact. energy: -2.002 local terms energy: -213.684355 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -669.678532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.764511 (E_RNA) where: Base-Base interactions energy: -470.800 where: short stacking energy: -175.809 Base-Backbone interact. energy: 0.354 local terms energy: -201.318807 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -623.252048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.252048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.417387 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -168.522 Base-Backbone interact. energy: 3.868 local terms energy: -195.536093 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -621.574053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.574053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.085365 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -184.423 Base-Backbone interact. energy: 2.707 local terms energy: -194.421857 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -871.659488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.659488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.504697 (E_RNA) where: Base-Base interactions energy: -629.912 where: short stacking energy: -250.324 Base-Backbone interact. energy: 0.434 local terms energy: -247.026487 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 4.845 (S_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: 185 Temperature: 0.950000 Total energy: -832.794691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.794691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.665161 (E_RNA) where: Base-Base interactions energy: -596.883 where: short stacking energy: -250.057 Base-Backbone interact. energy: -1.747 local terms energy: -240.035467 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -803.854224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.854224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.624618 (E_RNA) where: Base-Base interactions energy: -572.426 where: short stacking energy: -227.020 Base-Backbone interact. energy: -1.054 local terms energy: -231.144633 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -800.799699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.799699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.211361 (E_RNA) where: Base-Base interactions energy: -553.101 where: short stacking energy: -238.310 Base-Backbone interact. energy: -0.818 local terms energy: -252.291910 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -719.629228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.629228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.134423 (E_RNA) where: Base-Base interactions energy: -488.374 where: short stacking energy: -219.113 Base-Backbone interact. energy: -0.074 local terms energy: -232.686377 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -742.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.460355 (E_RNA) where: Base-Base interactions energy: -519.396 where: short stacking energy: -218.254 Base-Backbone interact. energy: -1.268 local terms energy: -222.796058 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -683.754933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.754933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.133673 (E_RNA) where: Base-Base interactions energy: -467.687 where: short stacking energy: -191.300 Base-Backbone interact. energy: -3.730 local terms energy: -212.717060 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -665.273489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.273489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.420556 (E_RNA) where: Base-Base interactions energy: -480.691 where: short stacking energy: -195.003 Base-Backbone interact. energy: -2.300 local terms energy: -184.429073 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -638.259949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.259949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.709835 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -183.525 Base-Backbone interact. energy: 1.573 local terms energy: -200.951849 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -620.039759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.039759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.575979 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -184.138 Base-Backbone interact. energy: -0.961 local terms energy: -183.917207 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -877.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.250327 (E_RNA) where: Base-Base interactions energy: -623.952 where: short stacking energy: -244.941 Base-Backbone interact. energy: 0.757 local terms energy: -259.054545 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -820.225018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.225018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.948183 (E_RNA) where: Base-Base interactions energy: -582.468 where: short stacking energy: -245.494 Base-Backbone interact. energy: 0.243 local terms energy: -244.723311 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 6.723 (S_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: 186 Temperature: 1.000000 Total energy: -824.246925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.246925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.119184 (E_RNA) where: Base-Base interactions energy: -579.871 where: short stacking energy: -239.165 Base-Backbone interact. energy: 6.624 local terms energy: -256.872968 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -814.873104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.567472 (E_RNA) where: Base-Base interactions energy: -581.768 where: short stacking energy: -235.143 Base-Backbone interact. energy: -0.742 local terms energy: -233.056940 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -766.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.234462 (E_RNA) where: Base-Base interactions energy: -543.061 where: short stacking energy: -228.813 Base-Backbone interact. energy: -0.341 local terms energy: -226.832810 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -714.069174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.069174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.352645 (E_RNA) where: Base-Base interactions energy: -498.214 where: short stacking energy: -198.898 Base-Backbone interact. energy: -0.543 local terms energy: -217.596436 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -698.120284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.120284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.597694 (E_RNA) where: Base-Base interactions energy: -492.169 where: short stacking energy: -188.683 Base-Backbone interact. energy: -1.344 local terms energy: -205.085587 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -623.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.979899 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.345 local terms energy: -187.255806 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -618.073868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.073868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.098159 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -174.998 Base-Backbone interact. energy: 1.437 local terms energy: -185.642487 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -643.969549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.969549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.280808 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.314 local terms energy: -198.535021 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -873.757453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.757453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.509168 (E_RNA) where: Base-Base interactions energy: -622.857 where: short stacking energy: -241.940 Base-Backbone interact. energy: -3.301 local terms energy: -252.351576 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -823.748491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.748491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.003664 (E_RNA) where: Base-Base interactions energy: -573.955 where: short stacking energy: -233.107 Base-Backbone interact. energy: -0.415 local terms energy: -255.633312 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -835.236854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.236854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.536470 (E_RNA) where: Base-Base interactions energy: -600.200 where: short stacking energy: -248.339 Base-Backbone interact. energy: -2.364 local terms energy: -237.972151 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -768.771228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.771228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.479893 (E_RNA) where: Base-Base interactions energy: -538.222 where: short stacking energy: -218.367 Base-Backbone interact. energy: -0.600 local terms energy: -233.657641 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -773.949999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.808819 (E_RNA) where: Base-Base interactions energy: -560.274 where: short stacking energy: -230.747 Base-Backbone interact. energy: -0.887 local terms energy: -213.648207 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -700.968994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.968994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.999434 (E_RNA) where: Base-Base interactions energy: -495.937 where: short stacking energy: -212.260 Base-Backbone interact. energy: 3.760 local terms energy: -209.822675 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -715.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.080469 (E_RNA) where: Base-Base interactions energy: -504.622 where: short stacking energy: -203.656 Base-Backbone interact. energy: -2.099 local terms energy: -211.359414 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -625.368775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.368775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.148528 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -183.785 Base-Backbone interact. energy: -1.285 local terms energy: -191.532147 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -657.501655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.501655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.505316 (E_RNA) where: Base-Base interactions energy: -446.174 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.101 local terms energy: -216.230395 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -592.627513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.155729 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.248 local terms energy: -193.570037 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -864.283132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.283132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.766001 (E_RNA) where: Base-Base interactions energy: -618.271 where: short stacking energy: -246.458 Base-Backbone interact. energy: 1.434 local terms energy: -252.928590 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 5.483 (S_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: -824.038271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.038271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.676411 (E_RNA) where: Base-Base interactions energy: -566.712 where: short stacking energy: -222.813 Base-Backbone interact. energy: -2.729 local terms energy: -261.235340 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -812.069046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.069046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.674628 (E_RNA) where: Base-Base interactions energy: -550.456 where: short stacking energy: -230.431 Base-Backbone interact. energy: -2.377 local terms energy: -261.842184 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -813.309257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.309257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.591895 (E_RNA) where: Base-Base interactions energy: -580.516 where: short stacking energy: -247.822 Base-Backbone interact. energy: -1.940 local terms energy: -236.135560 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -755.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556600 (E_RNA) where: Base-Base interactions energy: -508.279 where: short stacking energy: -225.878 Base-Backbone interact. energy: -1.684 local terms energy: -245.593180 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -726.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.704482 (E_RNA) where: Base-Base interactions energy: -504.282 where: short stacking energy: -196.304 Base-Backbone interact. energy: 0.604 local terms energy: -224.026667 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -701.604083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.308753 (E_RNA) where: Base-Base interactions energy: -486.284 where: short stacking energy: -195.434 Base-Backbone interact. energy: -1.828 local terms energy: -216.196599 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -612.402712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.989690 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -163.693 Base-Backbone interact. energy: 2.098 local terms energy: -194.505933 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -599.292212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981528 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -165.741 Base-Backbone interact. energy: -2.381 local terms energy: -198.580215 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -611.669293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.131243 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -188.971 Base-Backbone interact. energy: -0.490 local terms energy: -181.059593 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -861.061737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.061737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.252258 (E_RNA) where: Base-Base interactions energy: -616.733 where: short stacking energy: -243.581 Base-Backbone interact. energy: -0.899 local terms energy: -248.620058 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -823.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.282893 (E_RNA) where: Base-Base interactions energy: -577.131 where: short stacking energy: -233.287 Base-Backbone interact. energy: -0.802 local terms energy: -248.349370 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -70.270 Dist. restrs. and SS energy: 2.878 (S_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: 189 Temperature: 1.000000 Total energy: -820.939748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.939748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.310817 (E_RNA) where: Base-Base interactions energy: -579.822 where: short stacking energy: -245.468 Base-Backbone interact. energy: 0.052 local terms energy: -247.541207 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -72.250 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -803.177644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.177644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.970779 (E_RNA) where: Base-Base interactions energy: -578.121 where: short stacking energy: -235.351 Base-Backbone interact. energy: -1.048 local terms energy: -229.800983 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -734.798848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.798848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.264279 (E_RNA) where: Base-Base interactions energy: -503.470 where: short stacking energy: -200.818 Base-Backbone interact. energy: -0.605 local terms energy: -231.188861 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -728.139164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.139164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.599902 (E_RNA) where: Base-Base interactions energy: -497.847 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.054 local terms energy: -234.699118 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -739.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.823383 (E_RNA) where: Base-Base interactions energy: -511.140 where: short stacking energy: -216.347 Base-Backbone interact. energy: -0.515 local terms energy: -228.168527 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -627.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.285183 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -188.045 Base-Backbone interact. energy: -0.922 local terms energy: -190.764044 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -607.086811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345712 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -177.433 Base-Backbone interact. energy: -0.786 local terms energy: -186.206342 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -615.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.471160 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -177.349 Base-Backbone interact. energy: 0.393 local terms energy: -206.015387 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -865.564970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.564970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.150700 (E_RNA) where: Base-Base interactions energy: -607.222 where: short stacking energy: -238.525 Base-Backbone interact. energy: -2.024 local terms energy: -261.904563 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -65.483 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -835.152052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.152052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.232774 (E_RNA) where: Base-Base interactions energy: -573.570 where: short stacking energy: -243.463 Base-Backbone interact. energy: -2.634 local terms energy: -262.029566 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -841.500663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.500663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.275479 (E_RNA) where: Base-Base interactions energy: -592.779 where: short stacking energy: -247.051 Base-Backbone interact. energy: -0.468 local terms energy: -253.028150 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -805.347574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.347574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.374403 (E_RNA) where: Base-Base interactions energy: -570.639 where: short stacking energy: -227.216 Base-Backbone interact. energy: -0.185 local terms energy: -240.550530 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -749.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.497342 (E_RNA) where: Base-Base interactions energy: -523.047 where: short stacking energy: -214.065 Base-Backbone interact. energy: -0.501 local terms energy: -227.949172 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -710.844323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.844323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.704050 (E_RNA) where: Base-Base interactions energy: -503.436 where: short stacking energy: -203.741 Base-Backbone interact. energy: -0.160 local terms energy: -208.107921 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -726.413740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.806052 (E_RNA) where: Base-Base interactions energy: -520.216 where: short stacking energy: -199.269 Base-Backbone interact. energy: -0.478 local terms energy: -206.111309 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -647.242410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.242410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.565890 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -190.738 Base-Backbone interact. energy: 1.606 local terms energy: -214.441569 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -619.028183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.028183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.123260 (E_RNA) where: Base-Base interactions energy: -451.220 where: short stacking energy: -180.671 Base-Backbone interact. energy: 0.609 local terms energy: -169.511625 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -576.986989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010930 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.579 local terms energy: -185.535243 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -882.181980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.181980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.692601 (E_RNA) where: Base-Base interactions energy: -621.095 where: short stacking energy: -243.840 Base-Backbone interact. energy: -1.879 local terms energy: -265.718484 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -827.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.506005 (E_RNA) where: Base-Base interactions energy: -575.252 where: short stacking energy: -250.757 Base-Backbone interact. energy: -2.280 local terms energy: -254.974028 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -810.676633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.676633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.189143 (E_RNA) where: Base-Base interactions energy: -559.217 where: short stacking energy: -233.745 Base-Backbone interact. energy: -0.087 local terms energy: -253.884710 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -796.895477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.895477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.182736 (E_RNA) where: Base-Base interactions energy: -568.285 where: short stacking energy: -228.671 Base-Backbone interact. energy: -1.259 local terms energy: -232.638271 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -748.007011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.007011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.236506 (E_RNA) where: Base-Base interactions energy: -517.978 where: short stacking energy: -231.724 Base-Backbone interact. energy: -1.823 local terms energy: -233.435552 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -738.245526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.245526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.921555 (E_RNA) where: Base-Base interactions energy: -527.542 where: short stacking energy: -215.814 Base-Backbone interact. energy: 2.815 local terms energy: -216.194758 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -660.660313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.660313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.902683 (E_RNA) where: Base-Base interactions energy: -457.485 where: short stacking energy: -181.684 Base-Backbone interact. energy: -1.297 local terms energy: -203.120962 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -639.438008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.438008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.884428 (E_RNA) where: Base-Base interactions energy: -461.320 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.693 local terms energy: -180.871336 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -601.590653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529765 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -167.669 Base-Backbone interact. energy: -1.143 local terms energy: -183.191909 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -595.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251079 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.164 local terms energy: -188.331187 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -870.119835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.119835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.051380 (E_RNA) where: Base-Base interactions energy: -617.904 where: short stacking energy: -246.725 Base-Backbone interact. energy: -0.475 local terms energy: -257.672086 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: 5.932 (S_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: 192 Temperature: 0.950000 Total energy: -821.103901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.103901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.838918 (E_RNA) where: Base-Base interactions energy: -561.319 where: short stacking energy: -238.244 Base-Backbone interact. energy: -1.719 local terms energy: -262.800780 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -824.452041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.452041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.382802 (E_RNA) where: Base-Base interactions energy: -575.600 where: short stacking energy: -226.609 Base-Backbone interact. energy: -1.855 local terms energy: -249.927579 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -775.759908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.759908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.531267 (E_RNA) where: Base-Base interactions energy: -542.110 where: short stacking energy: -217.893 Base-Backbone interact. energy: -0.443 local terms energy: -237.978542 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 4.771 (S_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: 192 Temperature: 1.100000 Total energy: -765.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.667295 (E_RNA) where: Base-Base interactions energy: -529.075 where: short stacking energy: -218.536 Base-Backbone interact. energy: 2.566 local terms energy: -245.158762 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -723.266577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.266577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.384706 (E_RNA) where: Base-Base interactions energy: -496.033 where: short stacking energy: -195.106 Base-Backbone interact. energy: 1.528 local terms energy: -229.879142 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -692.090937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.090937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.457439 (E_RNA) where: Base-Base interactions energy: -465.281 where: short stacking energy: -200.033 Base-Backbone interact. energy: -1.983 local terms energy: -226.193575 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -658.966332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.966332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.539381 (E_RNA) where: Base-Base interactions energy: -460.395 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.259 local terms energy: -199.886088 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -626.414808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.414808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.115794 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.479 local terms energy: -200.356413 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -601.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571324 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -166.338 Base-Backbone interact. energy: -1.636 local terms energy: -176.907475 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -872.094389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.094389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.898033 (E_RNA) where: Base-Base interactions energy: -617.848 where: short stacking energy: -247.823 Base-Backbone interact. energy: -1.005 local terms energy: -259.045579 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -70.479 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -858.669869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.669869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.499641 (E_RNA) where: Base-Base interactions energy: -612.745 where: short stacking energy: -245.936 Base-Backbone interact. energy: -1.785 local terms energy: -247.969152 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -74.167 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -801.745480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.745480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.101895 (E_RNA) where: Base-Base interactions energy: -555.433 where: short stacking energy: -239.083 Base-Backbone interact. energy: 2.487 local terms energy: -254.156062 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -794.514729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.514729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.665286 (E_RNA) where: Base-Base interactions energy: -551.614 where: short stacking energy: -237.753 Base-Backbone interact. energy: -1.538 local terms energy: -247.513216 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -768.497532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.497532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.842547 (E_RNA) where: Base-Base interactions energy: -553.612 where: short stacking energy: -224.783 Base-Backbone interact. energy: -1.631 local terms energy: -219.599253 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -741.382261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.382261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.106324 (E_RNA) where: Base-Base interactions energy: -509.921 where: short stacking energy: -197.030 Base-Backbone interact. energy: 2.031 local terms energy: -234.216805 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -671.143975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.143975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.996490 (E_RNA) where: Base-Base interactions energy: -481.604 where: short stacking energy: -200.802 Base-Backbone interact. energy: -1.005 local terms energy: -189.387449 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -635.455300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.455300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.708521 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -187.636 Base-Backbone interact. energy: -0.343 local terms energy: -196.534670 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -612.764475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.764475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.994206 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -167.636 Base-Backbone interact. energy: 0.916 local terms energy: -206.190311 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -581.142814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076113 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -155.635 Base-Backbone interact. energy: 1.690 local terms energy: -203.994376 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -868.918207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.918207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.134374 (E_RNA) where: Base-Base interactions energy: -613.808 where: short stacking energy: -237.183 Base-Backbone interact. energy: -2.037 local terms energy: -256.289137 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -861.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.882454 (E_RNA) where: Base-Base interactions energy: -621.163 where: short stacking energy: -234.285 Base-Backbone interact. energy: -1.359 local terms energy: -245.360909 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -833.996399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.996399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.925597 (E_RNA) where: Base-Base interactions energy: -581.631 where: short stacking energy: -245.212 Base-Backbone interact. energy: 0.617 local terms energy: -258.910899 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -793.614622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.614622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.552294 (E_RNA) where: Base-Base interactions energy: -553.636 where: short stacking energy: -231.835 Base-Backbone interact. energy: -1.572 local terms energy: -243.344127 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -762.314778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.314778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.900559 (E_RNA) where: Base-Base interactions energy: -539.452 where: short stacking energy: -220.701 Base-Backbone interact. energy: -1.517 local terms energy: -221.930818 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -753.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.259799 (E_RNA) where: Base-Base interactions energy: -523.035 where: short stacking energy: -189.480 Base-Backbone interact. energy: -0.139 local terms energy: -236.086504 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -675.502800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.643579 (E_RNA) where: Base-Base interactions energy: -467.304 where: short stacking energy: -198.897 Base-Backbone interact. energy: -0.992 local terms energy: -209.347313 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -666.813540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.813540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.353182 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -190.276 Base-Backbone interact. energy: -0.569 local terms energy: -214.147175 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -625.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609071 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.819 local terms energy: -209.135987 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -580.320810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728032 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -167.869 Base-Backbone interact. energy: 2.689 local terms energy: -175.302980 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -874.106632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.369854 (E_RNA) where: Base-Base interactions energy: -612.368 where: short stacking energy: -248.157 Base-Backbone interact. energy: -2.019 local terms energy: -265.982877 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -854.129121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.129121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.404454 (E_RNA) where: Base-Base interactions energy: -607.007 where: short stacking energy: -240.106 Base-Backbone interact. energy: -1.108 local terms energy: -252.289752 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -825.791971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.791971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.724747 (E_RNA) where: Base-Base interactions energy: -582.492 where: short stacking energy: -251.344 Base-Backbone interact. energy: -0.567 local terms energy: -247.666476 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -813.153565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.153565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.116033 (E_RNA) where: Base-Base interactions energy: -569.002 where: short stacking energy: -237.005 Base-Backbone interact. energy: -2.768 local terms energy: -246.346596 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 4.962 (S_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: 195 Temperature: 1.100000 Total energy: -747.968940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.968940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.608966 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -214.436 Base-Backbone interact. energy: -0.261 local terms energy: -225.868120 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -729.803911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.803911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.976388 (E_RNA) where: Base-Base interactions energy: -505.434 where: short stacking energy: -207.730 Base-Backbone interact. energy: -2.784 local terms energy: -226.757826 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -664.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.045998 (E_RNA) where: Base-Base interactions energy: -458.879 where: short stacking energy: -200.060 Base-Backbone interact. energy: -1.896 local terms energy: -209.271086 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -664.970132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.970132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.363069 (E_RNA) where: Base-Base interactions energy: -451.088 where: short stacking energy: -188.188 Base-Backbone interact. energy: -1.549 local terms energy: -213.726144 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -624.900936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.900936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.385950 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.537 local terms energy: -199.473684 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -595.559787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616756 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -159.199 Base-Backbone interact. energy: -1.061 local terms energy: -179.237327 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -864.375458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.375458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.861133 (E_RNA) where: Base-Base interactions energy: -593.868 where: short stacking energy: -231.878 Base-Backbone interact. energy: -1.522 local terms energy: -274.470600 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -848.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.602035 (E_RNA) where: Base-Base interactions energy: -598.814 where: short stacking energy: -244.126 Base-Backbone interact. energy: 0.174 local terms energy: -254.962540 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -808.347685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.347685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.982691 (E_RNA) where: Base-Base interactions energy: -566.112 where: short stacking energy: -237.891 Base-Backbone interact. energy: 1.052 local terms energy: -247.922612 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -69.081 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -777.486969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.486969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.428217 (E_RNA) where: Base-Base interactions energy: -549.762 where: short stacking energy: -226.026 Base-Backbone interact. energy: -0.843 local terms energy: -233.823327 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: 6.941 (S_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: 196 Temperature: 1.100000 Total energy: -733.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.440404 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -204.274 Base-Backbone interact. energy: -0.196 local terms energy: -214.512421 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -744.868133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.868133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.700422 (E_RNA) where: Base-Base interactions energy: -502.761 where: short stacking energy: -207.562 Base-Backbone interact. energy: -1.287 local terms energy: -246.652134 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 5.832 (S_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: -684.456913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.456913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.515574 (E_RNA) where: Base-Base interactions energy: -484.387 where: short stacking energy: -221.168 Base-Backbone interact. energy: -0.989 local terms energy: -203.139716 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -637.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.524440 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -183.344 Base-Backbone interact. energy: -1.383 local terms energy: -195.014640 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -628.727055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.727055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.169040 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -174.224 Base-Backbone interact. energy: 0.252 local terms energy: -188.973785 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -601.472043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743264 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -176.985 Base-Backbone interact. energy: -1.128 local terms energy: -172.469859 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -885.675096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.675096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.439698 (E_RNA) where: Base-Base interactions energy: -625.788 where: short stacking energy: -250.682 Base-Backbone interact. energy: -1.991 local terms energy: -263.661063 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -855.210904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.210904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.861220 (E_RNA) where: Base-Base interactions energy: -600.788 where: short stacking energy: -238.677 Base-Backbone interact. energy: -0.104 local terms energy: -260.969696 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: 6.650 (S_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: -814.466829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.466829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.480001 (E_RNA) where: Base-Base interactions energy: -570.675 where: short stacking energy: -246.165 Base-Backbone interact. energy: -0.514 local terms energy: -248.291155 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -792.024614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.024614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.327568 (E_RNA) where: Base-Base interactions energy: -555.490 where: short stacking energy: -221.716 Base-Backbone interact. energy: -0.585 local terms energy: -242.252490 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -740.430216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.430216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.123853 (E_RNA) where: Base-Base interactions energy: -517.630 where: short stacking energy: -222.724 Base-Backbone interact. energy: -1.606 local terms energy: -223.888525 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -747.346585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.346585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.499475 (E_RNA) where: Base-Base interactions energy: -520.959 where: short stacking energy: -213.683 Base-Backbone interact. energy: -2.044 local terms energy: -230.496579 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -67.162 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -671.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.433406 (E_RNA) where: Base-Base interactions energy: -467.919 where: short stacking energy: -185.031 Base-Backbone interact. energy: -0.760 local terms energy: -203.754554 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -663.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.712440 (E_RNA) where: Base-Base interactions energy: -462.397 where: short stacking energy: -180.643 Base-Backbone interact. energy: -0.173 local terms energy: -201.142279 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -643.071548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.071548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.774036 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -167.561 Base-Backbone interact. energy: -3.244 local terms energy: -212.666081 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -613.362826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.362826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.086145 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -166.120 Base-Backbone interact. energy: -1.515 local terms energy: -195.705543 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -862.162112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.162112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.796772 (E_RNA) where: Base-Base interactions energy: -606.240 where: short stacking energy: -235.985 Base-Backbone interact. energy: -0.663 local terms energy: -260.893764 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -866.683506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.683506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.241220 (E_RNA) where: Base-Base interactions energy: -614.186 where: short stacking energy: -243.599 Base-Backbone interact. energy: 0.367 local terms energy: -259.422377 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 6.558 (S_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: 198 Temperature: 1.000000 Total energy: -819.294485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.294485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.371527 (E_RNA) where: Base-Base interactions energy: -586.586 where: short stacking energy: -234.722 Base-Backbone interact. energy: -1.222 local terms energy: -237.563813 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -795.885669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.885669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.333427 (E_RNA) where: Base-Base interactions energy: -568.026 where: short stacking energy: -233.846 Base-Backbone interact. energy: 0.905 local terms energy: -234.211567 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -773.143642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.143642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.934375 (E_RNA) where: Base-Base interactions energy: -561.741 where: short stacking energy: -232.116 Base-Backbone interact. energy: -1.675 local terms energy: -214.517655 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -729.066589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.066589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.641215 (E_RNA) where: Base-Base interactions energy: -500.665 where: short stacking energy: -193.975 Base-Backbone interact. energy: -1.292 local terms energy: -227.684415 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -672.926055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.926055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.936074 (E_RNA) where: Base-Base interactions energy: -474.561 where: short stacking energy: -204.135 Base-Backbone interact. energy: -1.552 local terms energy: -197.822912 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -654.457305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.457305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.718570 (E_RNA) where: Base-Base interactions energy: -448.471 where: short stacking energy: -180.001 Base-Backbone interact. energy: -1.195 local terms energy: -206.052222 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -663.695355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.695355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.795855 (E_RNA) where: Base-Base interactions energy: -457.273 where: short stacking energy: -168.953 Base-Backbone interact. energy: -1.172 local terms energy: -207.350778 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -639.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.281444 (E_RNA) where: Base-Base interactions energy: -452.786 where: short stacking energy: -192.779 Base-Backbone interact. energy: -0.526 local terms energy: -188.969330 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -862.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.931142 (E_RNA) where: Base-Base interactions energy: -611.917 where: short stacking energy: -246.069 Base-Backbone interact. energy: -1.778 local terms energy: -254.235543 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -851.342981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.754147 (E_RNA) where: Base-Base interactions energy: -606.323 where: short stacking energy: -230.476 Base-Backbone interact. energy: -2.053 local terms energy: -248.378363 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -826.084895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.084895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.702311 (E_RNA) where: Base-Base interactions energy: -591.566 where: short stacking energy: -240.706 Base-Backbone interact. energy: 0.249 local terms energy: -240.385279 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -786.947893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.947893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.225522 (E_RNA) where: Base-Base interactions energy: -558.746 where: short stacking energy: -227.719 Base-Backbone interact. energy: -2.454 local terms energy: -231.025893 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -750.854592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.810456 (E_RNA) where: Base-Base interactions energy: -542.329 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.409 local terms energy: -214.072250 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -720.728365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.728365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.445234 (E_RNA) where: Base-Base interactions energy: -501.640 where: short stacking energy: -203.829 Base-Backbone interact. energy: -1.555 local terms energy: -219.250831 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -669.861738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.861738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.778219 (E_RNA) where: Base-Base interactions energy: -453.198 where: short stacking energy: -180.684 Base-Backbone interact. energy: -1.503 local terms energy: -217.077073 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -689.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.368771 (E_RNA) where: Base-Base interactions energy: -489.411 where: short stacking energy: -191.768 Base-Backbone interact. energy: -0.590 local terms energy: -200.367563 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -612.262702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.262702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410508 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.468 local terms energy: -183.390110 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -613.000298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.057238 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.824 local terms energy: -194.450411 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -878.117713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.117713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.972840 (E_RNA) where: Base-Base interactions energy: -610.661 where: short stacking energy: -245.996 Base-Backbone interact. energy: -2.300 local terms energy: -272.012376 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -849.924693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.924693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.709231 (E_RNA) where: Base-Base interactions energy: -597.638 where: short stacking energy: -245.927 Base-Backbone interact. energy: -2.105 local terms energy: -254.966841 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -822.940507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.940507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.946497 (E_RNA) where: Base-Base interactions energy: -585.062 where: short stacking energy: -229.246 Base-Backbone interact. energy: -1.561 local terms energy: -243.323247 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -804.801692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.801692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.603101 (E_RNA) where: Base-Base interactions energy: -552.140 where: short stacking energy: -224.936 Base-Backbone interact. energy: 0.388 local terms energy: -257.850473 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -766.973021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.973021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.894422 (E_RNA) where: Base-Base interactions energy: -539.182 where: short stacking energy: -227.762 Base-Backbone interact. energy: -3.900 local terms energy: -228.812477 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -741.607713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.607713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521895 (E_RNA) where: Base-Base interactions energy: -529.826 where: short stacking energy: -210.760 Base-Backbone interact. energy: -1.188 local terms energy: -211.508400 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -692.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.514175 (E_RNA) where: Base-Base interactions energy: -468.056 where: short stacking energy: -197.242 Base-Backbone interact. energy: -1.027 local terms energy: -224.431076 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -656.603434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.603434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.795083 (E_RNA) where: Base-Base interactions energy: -470.917 where: short stacking energy: -194.989 Base-Backbone interact. energy: -2.111 local terms energy: -185.767132 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -617.876610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.876610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.686512 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -171.571 Base-Backbone interact. energy: 1.721 local terms energy: -183.536231 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -616.627000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.627000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.954762 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -175.079 Base-Backbone interact. energy: -1.639 local terms energy: -189.629211 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -881.490660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.490660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.236600 (E_RNA) where: Base-Base interactions energy: -620.945 where: short stacking energy: -256.536 Base-Backbone interact. energy: -1.954 local terms energy: -263.337636 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 4.746 (S_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: -843.309146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.309146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.057379 (E_RNA) where: Base-Base interactions energy: -584.359 where: short stacking energy: -245.333 Base-Backbone interact. energy: 0.672 local terms energy: -265.370605 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -833.314229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.314229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.738841 (E_RNA) where: Base-Base interactions energy: -593.590 where: short stacking energy: -239.322 Base-Backbone interact. energy: -2.963 local terms energy: -242.185573 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -70.483 Dist. restrs. and SS energy: 5.425 (S_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: 201 Temperature: 1.050000 Total energy: -785.490737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.490737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.962858 (E_RNA) where: Base-Base interactions energy: -538.748 where: short stacking energy: -221.688 Base-Backbone interact. energy: -2.486 local terms energy: -249.729262 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -750.237731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.237731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.287424 (E_RNA) where: Base-Base interactions energy: -524.909 where: short stacking energy: -216.156 Base-Backbone interact. energy: -1.628 local terms energy: -229.750252 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -713.162369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.162369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.028471 (E_RNA) where: Base-Base interactions energy: -515.783 where: short stacking energy: -219.166 Base-Backbone interact. energy: 0.410 local terms energy: -198.655612 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -754.242213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.242213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.083049 (E_RNA) where: Base-Base interactions energy: -540.351 where: short stacking energy: -196.377 Base-Backbone interact. energy: -0.010 local terms energy: -214.721764 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -652.531760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.531760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.582652 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -175.548 Base-Backbone interact. energy: -1.297 local terms energy: -208.453340 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -604.875105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293198 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -157.706 Base-Backbone interact. energy: -2.136 local terms energy: -193.749901 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -621.742061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.577091 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -173.614 Base-Backbone interact. energy: 0.249 local terms energy: -181.571391 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -886.392699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.392699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.806551 (E_RNA) where: Base-Base interactions energy: -626.252 where: short stacking energy: -248.957 Base-Backbone interact. energy: -0.727 local terms energy: -263.827736 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -842.116547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.116547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.998501 (E_RNA) where: Base-Base interactions energy: -601.373 where: short stacking energy: -246.000 Base-Backbone interact. energy: -0.985 local terms energy: -245.640004 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 5.882 (S_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: 202 Temperature: 1.000000 Total energy: -827.545550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.545550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.153587 (E_RNA) where: Base-Base interactions energy: -581.573 where: short stacking energy: -231.652 Base-Backbone interact. energy: -1.292 local terms energy: -251.288335 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 6.608 (S_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: 202 Temperature: 1.050000 Total energy: -789.958025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.958025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.108920 (E_RNA) where: Base-Base interactions energy: -556.162 where: short stacking energy: -233.862 Base-Backbone interact. energy: -1.567 local terms energy: -237.380305 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -69.117 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -735.910668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.910668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.721694 (E_RNA) where: Base-Base interactions energy: -523.767 where: short stacking energy: -218.197 Base-Backbone interact. energy: 5.412 local terms energy: -223.367037 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -703.565327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.565327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.773463 (E_RNA) where: Base-Base interactions energy: -498.574 where: short stacking energy: -203.272 Base-Backbone interact. energy: 0.317 local terms energy: -206.516985 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -738.913055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.913055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.146926 (E_RNA) where: Base-Base interactions energy: -522.516 where: short stacking energy: -200.911 Base-Backbone interact. energy: 1.557 local terms energy: -219.188049 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -656.492978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.492978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307315 (E_RNA) where: Base-Base interactions energy: -466.886 where: short stacking energy: -191.382 Base-Backbone interact. energy: -0.313 local terms energy: -190.107767 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -628.939416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.939416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.686507 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -197.708 Base-Backbone interact. energy: -0.642 local terms energy: -191.764371 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -594.519931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045263 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -163.698 Base-Backbone interact. energy: 6.513 local terms energy: -180.570295 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -873.235431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.235431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.688639 (E_RNA) where: Base-Base interactions energy: -613.611 where: short stacking energy: -248.542 Base-Backbone interact. energy: -0.639 local terms energy: -264.438716 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -865.829721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.829721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.712411 (E_RNA) where: Base-Base interactions energy: -617.111 where: short stacking energy: -249.708 Base-Backbone interact. energy: -0.825 local terms energy: -255.777064 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -834.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.118205 (E_RNA) where: Base-Base interactions energy: -596.961 where: short stacking energy: -231.281 Base-Backbone interact. energy: -0.962 local terms energy: -243.195352 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -786.166858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.166858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.272951 (E_RNA) where: Base-Base interactions energy: -551.187 where: short stacking energy: -224.153 Base-Backbone interact. energy: -0.846 local terms energy: -239.239373 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -752.954529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.954529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.186473 (E_RNA) where: Base-Base interactions energy: -530.689 where: short stacking energy: -223.345 Base-Backbone interact. energy: -0.795 local terms energy: -228.702213 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -748.026564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.026564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.101701 (E_RNA) where: Base-Base interactions energy: -525.779 where: short stacking energy: -200.399 Base-Backbone interact. energy: -0.273 local terms energy: -223.049036 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -664.638823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.638823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.563548 (E_RNA) where: Base-Base interactions energy: -467.088 where: short stacking energy: -193.345 Base-Backbone interact. energy: 4.677 local terms energy: -203.152413 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -660.544314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.544314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.197287 (E_RNA) where: Base-Base interactions energy: -463.875 where: short stacking energy: -191.575 Base-Backbone interact. energy: -0.240 local terms energy: -198.082210 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -631.646072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.857214 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -174.798 Base-Backbone interact. energy: -1.725 local terms energy: -194.436599 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -618.989598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.989598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.761356 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.993 local terms energy: -200.746893 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -881.882764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.882764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.174672 (E_RNA) where: Base-Base interactions energy: -622.600 where: short stacking energy: -244.078 Base-Backbone interact. energy: 1.353 local terms energy: -266.927794 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -860.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.878943 (E_RNA) where: Base-Base interactions energy: -611.856 where: short stacking energy: -251.366 Base-Backbone interact. energy: 2.520 local terms energy: -256.543384 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -841.535365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.535365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.741771 (E_RNA) where: Base-Base interactions energy: -583.716 where: short stacking energy: -234.769 Base-Backbone interact. energy: -2.651 local terms energy: -260.374352 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -768.740399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.740399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.125463 (E_RNA) where: Base-Base interactions energy: -549.153 where: short stacking energy: -221.153 Base-Backbone interact. energy: -2.809 local terms energy: -222.163795 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -750.847924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.847924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.972817 (E_RNA) where: Base-Base interactions energy: -527.673 where: short stacking energy: -214.180 Base-Backbone interact. energy: 0.284 local terms energy: -229.584133 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -727.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.482098 (E_RNA) where: Base-Base interactions energy: -524.008 where: short stacking energy: -201.592 Base-Backbone interact. energy: 0.374 local terms energy: -204.847726 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -684.747342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.747342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.565478 (E_RNA) where: Base-Base interactions energy: -468.436 where: short stacking energy: -207.063 Base-Backbone interact. energy: -1.113 local terms energy: -217.016524 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -643.980594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.812550 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -180.219 Base-Backbone interact. energy: -0.139 local terms energy: -203.694195 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -613.577255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.994421 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -173.452 Base-Backbone interact. energy: 0.742 local terms energy: -191.649184 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -605.023614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596830 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -163.914 Base-Backbone interact. energy: 0.390 local terms energy: -165.641404 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -876.100767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.100767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.733785 (E_RNA) where: Base-Base interactions energy: -619.721 where: short stacking energy: -255.506 Base-Backbone interact. energy: 2.670 local terms energy: -265.682892 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -864.724099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.724099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.381053 (E_RNA) where: Base-Base interactions energy: -611.652 where: short stacking energy: -238.977 Base-Backbone interact. energy: -0.706 local terms energy: -260.023561 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -72.984 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -861.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.621574 (E_RNA) where: Base-Base interactions energy: -599.057 where: short stacking energy: -245.977 Base-Backbone interact. energy: -1.022 local terms energy: -266.542559 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -786.135444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.135444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.352835 (E_RNA) where: Base-Base interactions energy: -553.156 where: short stacking energy: -231.344 Base-Backbone interact. energy: 1.520 local terms energy: -239.716529 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -761.287695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.287695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.583585 (E_RNA) where: Base-Base interactions energy: -535.548 where: short stacking energy: -215.412 Base-Backbone interact. energy: -0.753 local terms energy: -230.282065 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -702.800901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.800901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.390822 (E_RNA) where: Base-Base interactions energy: -503.849 where: short stacking energy: -213.643 Base-Backbone interact. energy: -0.734 local terms energy: -199.808114 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. 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: -723.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.680609 (E_RNA) where: Base-Base interactions energy: -517.398 where: short stacking energy: -214.432 Base-Backbone interact. energy: -0.254 local terms energy: -206.028521 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -652.483897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.483897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.457589 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -176.011 Base-Backbone interact. energy: 1.117 local terms energy: -222.221929 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -647.028625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.028625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.393871 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -182.974 Base-Backbone interact. energy: -0.920 local terms energy: -195.748766 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -607.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661104 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -178.624 Base-Backbone interact. energy: 0.536 local terms energy: -179.160418 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -902.097464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.097464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.056776 (E_RNA) where: Base-Base interactions energy: -632.303 where: short stacking energy: -256.245 Base-Backbone interact. energy: 2.169 local terms energy: -277.923144 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -842.121594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.121594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.528152 (E_RNA) where: Base-Base interactions energy: -616.698 where: short stacking energy: -248.432 Base-Backbone interact. energy: -1.432 local terms energy: -230.397598 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -811.528209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.528209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.402301 (E_RNA) where: Base-Base interactions energy: -561.989 where: short stacking energy: -229.045 Base-Backbone interact. energy: -1.280 local terms energy: -254.133240 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -824.092506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.092506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.558824 (E_RNA) where: Base-Base interactions energy: -584.280 where: short stacking energy: -239.270 Base-Backbone interact. energy: -2.000 local terms energy: -243.279578 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -770.480986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.480986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.989239 (E_RNA) where: Base-Base interactions energy: -541.454 where: short stacking energy: -222.262 Base-Backbone interact. energy: -1.213 local terms energy: -233.322234 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -756.671221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.671221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.942996 (E_RNA) where: Base-Base interactions energy: -531.942 where: short stacking energy: -206.973 Base-Backbone interact. energy: 0.731 local terms energy: -225.732097 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -696.095898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.095898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.778151 (E_RNA) where: Base-Base interactions energy: -483.963 where: short stacking energy: -209.740 Base-Backbone interact. energy: -1.120 local terms energy: -218.695485 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -677.298182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.298182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.283079 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -191.391 Base-Backbone interact. energy: -2.258 local terms energy: -193.260742 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -639.261047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.147548 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.760 local terms energy: -205.309560 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -602.543129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874432 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -159.360 Base-Backbone interact. energy: 0.402 local terms energy: -210.846847 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -889.990560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.990560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.419220 (E_RNA) where: Base-Base interactions energy: -623.121 where: short stacking energy: -247.532 Base-Backbone interact. energy: -1.864 local terms energy: -270.434258 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: 5.429 (S_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: 207 Temperature: 0.950000 Total energy: -838.440638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.440638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.846874 (E_RNA) where: Base-Base interactions energy: -589.621 where: short stacking energy: -252.232 Base-Backbone interact. energy: -2.811 local terms energy: -250.414774 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -842.000667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.000667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.549998 (E_RNA) where: Base-Base interactions energy: -601.336 where: short stacking energy: -243.430 Base-Backbone interact. energy: -1.855 local terms energy: -244.359181 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -823.704785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.704785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.426971 (E_RNA) where: Base-Base interactions energy: -582.644 where: short stacking energy: -235.550 Base-Backbone interact. energy: -0.778 local terms energy: -246.005226 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -761.132163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.132163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.053006 (E_RNA) where: Base-Base interactions energy: -543.920 where: short stacking energy: -224.107 Base-Backbone interact. energy: -1.647 local terms energy: -221.485841 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -764.837874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.837874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.948799 (E_RNA) where: Base-Base interactions energy: -530.365 where: short stacking energy: -204.266 Base-Backbone interact. energy: 1.639 local terms energy: -237.222476 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -690.635790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.635790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.959448 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -207.227 Base-Backbone interact. energy: 0.262 local terms energy: -228.749602 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -659.459154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.459154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.488845 (E_RNA) where: Base-Base interactions energy: -453.461 where: short stacking energy: -191.921 Base-Backbone interact. energy: -0.612 local terms energy: -207.415514 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -670.084825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.084825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.221167 (E_RNA) where: Base-Base interactions energy: -475.219 where: short stacking energy: -175.202 Base-Backbone interact. energy: 3.589 local terms energy: -199.590897 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -615.543341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.543341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.796159 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -189.406 Base-Backbone interact. energy: 1.525 local terms energy: -181.376658 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -881.147361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.147361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.841616 (E_RNA) where: Base-Base interactions energy: -627.429 where: short stacking energy: -240.727 Base-Backbone interact. energy: -0.774 local terms energy: -259.638031 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -77.579 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -828.876664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.876664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.717076 (E_RNA) where: Base-Base interactions energy: -580.806 where: short stacking energy: -254.502 Base-Backbone interact. energy: -3.253 local terms energy: -249.658256 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 4.840 (S_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: 208 Temperature: 1.000000 Total energy: -850.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.357260 (E_RNA) where: Base-Base interactions energy: -616.210 where: short stacking energy: -250.859 Base-Backbone interact. energy: -1.615 local terms energy: -238.532768 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -803.895145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.895145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.838942 (E_RNA) where: Base-Base interactions energy: -576.072 where: short stacking energy: -230.610 Base-Backbone interact. energy: 0.865 local terms energy: -233.632246 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -778.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.110036 (E_RNA) where: Base-Base interactions energy: -533.010 where: short stacking energy: -227.041 Base-Backbone interact. energy: -1.225 local terms energy: -244.874570 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -744.755620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.755620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.337361 (E_RNA) where: Base-Base interactions energy: -536.801 where: short stacking energy: -215.403 Base-Backbone interact. energy: 2.741 local terms energy: -216.276684 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -689.035019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.035019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519610 (E_RNA) where: Base-Base interactions energy: -494.351 where: short stacking energy: -206.696 Base-Backbone interact. energy: -1.567 local terms energy: -203.601699 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -640.248579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.248579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.331974 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -178.591 Base-Backbone interact. energy: -0.623 local terms energy: -208.714369 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -622.997060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.997060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.518320 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -169.216 Base-Backbone interact. energy: -1.079 local terms energy: -195.135848 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -615.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.067646 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.322 local terms energy: -194.039695 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -865.560701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.560701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.542104 (E_RNA) where: Base-Base interactions energy: -603.435 where: short stacking energy: -251.104 Base-Backbone interact. energy: -1.758 local terms energy: -266.349195 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -867.078446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.078446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.201887 (E_RNA) where: Base-Base interactions energy: -605.441 where: short stacking energy: -247.743 Base-Backbone interact. energy: -1.394 local terms energy: -266.367590 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -815.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.751041 (E_RNA) where: Base-Base interactions energy: -556.470 where: short stacking energy: -241.525 Base-Backbone interact. energy: -2.587 local terms energy: -260.694297 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -814.278491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.909362 (E_RNA) where: Base-Base interactions energy: -577.762 where: short stacking energy: -226.018 Base-Backbone interact. energy: 3.914 local terms energy: -245.060803 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -776.699379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.699379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.699710 (E_RNA) where: Base-Base interactions energy: -535.421 where: short stacking energy: -239.690 Base-Backbone interact. energy: -0.745 local terms energy: -241.533112 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -736.300384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.300384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.600254 (E_RNA) where: Base-Base interactions energy: -519.243 where: short stacking energy: -214.619 Base-Backbone interact. energy: 5.745 local terms energy: -228.102323 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -707.090869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.090869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.432610 (E_RNA) where: Base-Base interactions energy: -488.905 where: short stacking energy: -208.854 Base-Backbone interact. energy: 0.239 local terms energy: -227.765957 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -626.182836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.182836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.705271 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -184.002 Base-Backbone interact. energy: -1.290 local terms energy: -200.685446 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -603.761772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724127 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -155.258 Base-Backbone interact. energy: -1.041 local terms energy: -197.239116 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -643.671205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.671205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.086059 (E_RNA) where: Base-Base interactions energy: -471.193 where: short stacking energy: -181.925 Base-Backbone interact. energy: -1.776 local terms energy: -173.116577 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -866.261725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.261725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.931092 (E_RNA) where: Base-Base interactions energy: -609.927 where: short stacking energy: -238.239 Base-Backbone interact. energy: -1.652 local terms energy: -261.352626 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -872.086560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.086560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.808423 (E_RNA) where: Base-Base interactions energy: -628.625 where: short stacking energy: -251.402 Base-Backbone interact. energy: 0.266 local terms energy: -250.449376 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 6.722 (S_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: -816.637371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.637371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.161900 (E_RNA) where: Base-Base interactions energy: -569.941 where: short stacking energy: -251.835 Base-Backbone interact. energy: -0.803 local terms energy: -250.418333 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -817.509329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.509329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.599154 (E_RNA) where: Base-Base interactions energy: -571.693 where: short stacking energy: -240.686 Base-Backbone interact. energy: -1.661 local terms energy: -249.245926 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -771.055266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.055266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.229710 (E_RNA) where: Base-Base interactions energy: -542.143 where: short stacking energy: -212.277 Base-Backbone interact. energy: -1.639 local terms energy: -228.448330 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -748.308305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.308305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.398269 (E_RNA) where: Base-Base interactions energy: -536.553 where: short stacking energy: -230.979 Base-Backbone interact. energy: -1.189 local terms energy: -215.656584 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -700.414896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.414896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.392223 (E_RNA) where: Base-Base interactions energy: -481.580 where: short stacking energy: -209.187 Base-Backbone interact. energy: -0.532 local terms energy: -226.280896 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -634.862889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.862889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.913810 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -163.183 Base-Backbone interact. energy: -1.017 local terms energy: -190.373466 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -713.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.560185 (E_RNA) where: Base-Base interactions energy: -501.742 where: short stacking energy: -191.619 Base-Backbone interact. energy: -1.228 local terms energy: -212.590447 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 1.581 (S_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: 210 Temperature: 1.350000 Total energy: -597.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992619 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -169.540 Base-Backbone interact. energy: -2.089 local terms energy: -186.391056 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -882.729413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.729413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.835036 (E_RNA) where: Base-Base interactions energy: -627.028 where: short stacking energy: -256.289 Base-Backbone interact. energy: -1.113 local terms energy: -260.693904 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -872.211136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.211136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.255259 (E_RNA) where: Base-Base interactions energy: -624.428 where: short stacking energy: -239.962 Base-Backbone interact. energy: -1.688 local terms energy: -251.139603 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -821.184996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.184996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.462930 (E_RNA) where: Base-Base interactions energy: -568.130 where: short stacking energy: -241.271 Base-Backbone interact. energy: -3.694 local terms energy: -255.639566 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -811.681315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.681315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.634538 (E_RNA) where: Base-Base interactions energy: -577.716 where: short stacking energy: -221.641 Base-Backbone interact. energy: 1.679 local terms energy: -240.597503 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -785.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.207420 (E_RNA) where: Base-Base interactions energy: -536.542 where: short stacking energy: -232.279 Base-Backbone interact. energy: -0.211 local terms energy: -249.454203 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -691.565730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.565730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.305790 (E_RNA) where: Base-Base interactions energy: -483.365 where: short stacking energy: -193.385 Base-Backbone interact. energy: 0.133 local terms energy: -215.072963 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -716.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.494148 (E_RNA) where: Base-Base interactions energy: -509.091 where: short stacking energy: -206.868 Base-Backbone interact. energy: 0.594 local terms energy: -213.997314 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -673.768481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.768481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.101834 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -201.533 Base-Backbone interact. energy: -0.655 local terms energy: -202.148077 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -640.212883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.212883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.899251 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -177.093 Base-Backbone interact. energy: 3.468 local terms energy: -205.721390 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 2.686 (S_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: 211 Temperature: 1.350000 Total energy: -603.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.944418 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -174.670 Base-Backbone interact. energy: -1.369 local terms energy: -175.952765 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -891.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.706573 (E_RNA) where: Base-Base interactions energy: -638.206 where: short stacking energy: -228.864 Base-Backbone interact. energy: -1.465 local terms energy: -257.035050 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -64.772 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -863.935282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.935282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.889694 (E_RNA) where: Base-Base interactions energy: -603.269 where: short stacking energy: -251.206 Base-Backbone interact. energy: -1.750 local terms energy: -263.870391 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -829.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.000101 (E_RNA) where: Base-Base interactions energy: -585.483 where: short stacking energy: -224.524 Base-Backbone interact. energy: 0.307 local terms energy: -249.824630 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -790.629825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.629825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.261772 (E_RNA) where: Base-Base interactions energy: -550.503 where: short stacking energy: -232.887 Base-Backbone interact. energy: -2.163 local terms energy: -243.595729 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -768.588129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.588129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.236811 (E_RNA) where: Base-Base interactions energy: -528.107 where: short stacking energy: -211.248 Base-Backbone interact. energy: -0.869 local terms energy: -240.260160 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -709.458524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.785752 (E_RNA) where: Base-Base interactions energy: -498.359 where: short stacking energy: -204.348 Base-Backbone interact. energy: -1.122 local terms energy: -215.305430 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -708.164216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.472728 (E_RNA) where: Base-Base interactions energy: -485.579 where: short stacking energy: -189.547 Base-Backbone interact. energy: -2.461 local terms energy: -225.433008 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -680.276597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.276597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.034771 (E_RNA) where: Base-Base interactions energy: -479.277 where: short stacking energy: -188.165 Base-Backbone interact. energy: -1.687 local terms energy: -200.070548 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -610.670499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.670499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.995142 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -172.691 Base-Backbone interact. energy: -2.807 local terms energy: -192.141111 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -604.641000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506608 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -183.045 Base-Backbone interact. energy: 3.124 local terms energy: -181.762179 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -878.033809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.033809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.517689 (E_RNA) where: Base-Base interactions energy: -628.897 where: short stacking energy: -254.849 Base-Backbone interact. energy: -1.234 local terms energy: -253.386185 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -861.244963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.244963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.628756 (E_RNA) where: Base-Base interactions energy: -605.315 where: short stacking energy: -233.291 Base-Backbone interact. energy: -2.221 local terms energy: -259.092664 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -837.239472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.239472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.158056 (E_RNA) where: Base-Base interactions energy: -588.664 where: short stacking energy: -238.233 Base-Backbone interact. energy: -0.606 local terms energy: -253.887558 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -75.662 Dist. restrs. and SS energy: 5.919 (S_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: 213 Temperature: 1.050000 Total energy: -783.192512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.192512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.662451 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -232.988 Base-Backbone interact. energy: -0.784 local terms energy: -248.153679 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -784.416864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.416864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.206009 (E_RNA) where: Base-Base interactions energy: -562.291 where: short stacking energy: -226.931 Base-Backbone interact. energy: -0.180 local terms energy: -226.735263 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -696.963712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.963712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.235842 (E_RNA) where: Base-Base interactions energy: -497.406 where: short stacking energy: -202.744 Base-Backbone interact. energy: -1.084 local terms energy: -204.745839 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -708.655152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.655152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.140942 (E_RNA) where: Base-Base interactions energy: -490.622 where: short stacking energy: -209.796 Base-Backbone interact. energy: -0.388 local terms energy: -223.131283 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. 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: -694.623458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.623458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.151232 (E_RNA) where: Base-Base interactions energy: -491.263 where: short stacking energy: -198.897 Base-Backbone interact. energy: 2.388 local terms energy: -208.275847 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -598.819147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945026 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.662 local terms energy: -168.822221 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -609.374844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.774339 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.564 local terms energy: -196.007240 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -886.746799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.746799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.945385 (E_RNA) where: Base-Base interactions energy: -625.235 where: short stacking energy: -236.827 Base-Backbone interact. energy: -1.115 local terms energy: -266.595126 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -841.283036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.283036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.239615 (E_RNA) where: Base-Base interactions energy: -593.031 where: short stacking energy: -248.087 Base-Backbone interact. energy: -0.104 local terms energy: -253.105187 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -835.098661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.098661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.116430 (E_RNA) where: Base-Base interactions energy: -588.553 where: short stacking energy: -235.106 Base-Backbone interact. energy: -0.614 local terms energy: -250.949531 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -807.554334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.554334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.118479 (E_RNA) where: Base-Base interactions energy: -555.521 where: short stacking energy: -241.339 Base-Backbone interact. energy: 1.420 local terms energy: -254.017723 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -781.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.083838 (E_RNA) where: Base-Base interactions energy: -550.393 where: short stacking energy: -226.232 Base-Backbone interact. energy: -2.934 local terms energy: -233.756627 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -706.841270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.841270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.798867 (E_RNA) where: Base-Base interactions energy: -498.401 where: short stacking energy: -198.068 Base-Backbone interact. energy: -0.513 local terms energy: -214.884924 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -747.853060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.853060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.120900 (E_RNA) where: Base-Base interactions energy: -530.279 where: short stacking energy: -210.181 Base-Backbone interact. energy: 0.150 local terms energy: -219.991962 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -686.110545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.110545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.352231 (E_RNA) where: Base-Base interactions energy: -468.103 where: short stacking energy: -206.892 Base-Backbone interact. energy: -1.813 local terms energy: -221.436052 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -611.444195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.444195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265472 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -168.479 Base-Backbone interact. energy: -1.502 local terms energy: -182.628824 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -618.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.587519 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.677 local terms energy: -179.516842 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -878.673917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.673917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.034356 (E_RNA) where: Base-Base interactions energy: -613.871 where: short stacking energy: -252.477 Base-Backbone interact. energy: -0.956 local terms energy: -268.206965 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -838.418347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.418347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.216461 (E_RNA) where: Base-Base interactions energy: -596.110 where: short stacking energy: -232.948 Base-Backbone interact. energy: -0.486 local terms energy: -247.621395 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -850.129589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.129589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.971886 (E_RNA) where: Base-Base interactions energy: -604.212 where: short stacking energy: -238.923 Base-Backbone interact. energy: -1.831 local terms energy: -248.928891 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -772.825326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.825326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.031809 (E_RNA) where: Base-Base interactions energy: -527.880 where: short stacking energy: -222.460 Base-Backbone interact. energy: -1.533 local terms energy: -244.618370 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -767.842254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.842254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.015950 (E_RNA) where: Base-Base interactions energy: -535.515 where: short stacking energy: -207.096 Base-Backbone interact. energy: 1.711 local terms energy: -240.212193 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -710.215620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.215620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.562720 (E_RNA) where: Base-Base interactions energy: -499.593 where: short stacking energy: -200.476 Base-Backbone interact. energy: -1.379 local terms energy: -212.590792 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -728.340792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.340792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.164851 (E_RNA) where: Base-Base interactions energy: -529.637 where: short stacking energy: -211.054 Base-Backbone interact. energy: -1.220 local terms energy: -198.307619 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -686.406009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.406009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.362047 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -201.367 Base-Backbone interact. energy: -1.619 local terms energy: -217.466355 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -610.120933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.120933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114772 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -183.966 Base-Backbone interact. energy: 0.018 local terms energy: -180.808699 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -581.754824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240688 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -168.050 Base-Backbone interact. energy: 0.099 local terms energy: -175.645729 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -875.181769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.181769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.060560 (E_RNA) where: Base-Base interactions energy: -630.459 where: short stacking energy: -230.651 Base-Backbone interact. energy: -1.525 local terms energy: -250.076346 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -845.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.907946 (E_RNA) where: Base-Base interactions energy: -588.283 where: short stacking energy: -238.915 Base-Backbone interact. energy: -1.906 local terms energy: -262.718506 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -841.058404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.058404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.081221 (E_RNA) where: Base-Base interactions energy: -593.776 where: short stacking energy: -233.076 Base-Backbone interact. energy: -0.368 local terms energy: -252.937390 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -789.744518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.744518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.889788 (E_RNA) where: Base-Base interactions energy: -544.814 where: short stacking energy: -230.403 Base-Backbone interact. energy: -2.283 local terms energy: -243.792919 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -754.510252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.418732 (E_RNA) where: Base-Base interactions energy: -547.160 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.489 local terms energy: -211.769033 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -698.430038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.430038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.917274 (E_RNA) where: Base-Base interactions energy: -487.154 where: short stacking energy: -185.525 Base-Backbone interact. energy: -1.182 local terms energy: -213.581623 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -691.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.392213 (E_RNA) where: Base-Base interactions energy: -482.394 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.989 local terms energy: -209.010061 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -679.389476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.389476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.072838 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -190.789 Base-Backbone interact. energy: -1.212 local terms energy: -200.853941 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -619.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.924594 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.318 local terms energy: -211.575118 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -601.699885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.892650 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.976 local terms energy: -192.090501 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -883.931680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.931680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.396900 (E_RNA) where: Base-Base interactions energy: -628.060 where: short stacking energy: -235.789 Base-Backbone interact. energy: -2.224 local terms energy: -260.112213 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -830.927276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.927276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.662391 (E_RNA) where: Base-Base interactions energy: -586.821 where: short stacking energy: -234.615 Base-Backbone interact. energy: -2.200 local terms energy: -246.641933 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -819.743834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.743834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.772553 (E_RNA) where: Base-Base interactions energy: -583.699 where: short stacking energy: -234.252 Base-Backbone interact. energy: -0.998 local terms energy: -240.076235 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -796.368825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.368825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.989525 (E_RNA) where: Base-Base interactions energy: -561.614 where: short stacking energy: -227.824 Base-Backbone interact. energy: -1.670 local terms energy: -237.705221 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -768.193679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.193679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.876975 (E_RNA) where: Base-Base interactions energy: -541.661 where: short stacking energy: -215.881 Base-Backbone interact. energy: -1.026 local terms energy: -227.189988 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -706.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.210502 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -205.524 Base-Backbone interact. energy: 1.715 local terms energy: -209.063595 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -703.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.996238 (E_RNA) where: Base-Base interactions energy: -494.571 where: short stacking energy: -206.551 Base-Backbone interact. energy: 2.092 local terms energy: -211.517278 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -671.929600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.929600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.115134 (E_RNA) where: Base-Base interactions energy: -480.226 where: short stacking energy: -184.525 Base-Backbone interact. energy: -2.530 local terms energy: -194.359552 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -610.041288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430345 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.220 local terms energy: -181.961539 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -607.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.851660 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.283 local terms energy: -191.641960 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -871.939322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.939322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.979877 (E_RNA) where: Base-Base interactions energy: -621.748 where: short stacking energy: -245.026 Base-Backbone interact. energy: 1.466 local terms energy: -257.698010 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -834.380780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.380780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.908274 (E_RNA) where: Base-Base interactions energy: -579.343 where: short stacking energy: -240.468 Base-Backbone interact. energy: -1.240 local terms energy: -259.325510 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -824.699518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.699518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.601596 (E_RNA) where: Base-Base interactions energy: -579.577 where: short stacking energy: -231.468 Base-Backbone interact. energy: 1.723 local terms energy: -251.748540 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 4.902 (S_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: 218 Temperature: 1.050000 Total energy: -796.219851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.219851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.663847 (E_RNA) where: Base-Base interactions energy: -549.061 where: short stacking energy: -222.551 Base-Backbone interact. energy: -1.842 local terms energy: -249.761227 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -773.490695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.490695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.624352 (E_RNA) where: Base-Base interactions energy: -537.124 where: short stacking energy: -228.828 Base-Backbone interact. energy: -1.097 local terms energy: -236.403281 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -692.443884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.443884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.409843 (E_RNA) where: Base-Base interactions energy: -483.894 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.550 local terms energy: -208.966035 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -702.191728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.191728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.723172 (E_RNA) where: Base-Base interactions energy: -497.581 where: short stacking energy: -195.995 Base-Backbone interact. energy: -1.022 local terms energy: -207.120440 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -701.556111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.556111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.733464 (E_RNA) where: Base-Base interactions energy: -488.125 where: short stacking energy: -191.565 Base-Backbone interact. energy: 4.204 local terms energy: -218.812351 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -606.757668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.757668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836855 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -175.687 Base-Backbone interact. energy: -1.056 local terms energy: -194.383880 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -577.849851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070337 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -155.266 Base-Backbone interact. energy: -1.509 local terms energy: -180.075945 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -870.052309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.052309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.353182 (E_RNA) where: Base-Base interactions energy: -612.293 where: short stacking energy: -238.647 Base-Backbone interact. energy: -0.544 local terms energy: -262.515998 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -827.495767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.495767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.062469 (E_RNA) where: Base-Base interactions energy: -572.770 where: short stacking energy: -225.949 Base-Backbone interact. energy: -1.036 local terms energy: -258.257082 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 4.567 (S_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: 219 Temperature: 1.000000 Total energy: -812.551566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.551566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.079016 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -239.395 Base-Backbone interact. energy: 0.624 local terms energy: -250.421870 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -793.331055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.331055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.967137 (E_RNA) where: Base-Base interactions energy: -559.382 where: short stacking energy: -228.158 Base-Backbone interact. energy: 1.864 local terms energy: -240.449413 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -740.677318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.677318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.068582 (E_RNA) where: Base-Base interactions energy: -504.854 where: short stacking energy: -208.938 Base-Backbone interact. energy: -0.408 local terms energy: -236.805669 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -718.152663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.191532 (E_RNA) where: Base-Base interactions energy: -502.729 where: short stacking energy: -207.675 Base-Backbone interact. energy: 0.470 local terms energy: -218.932884 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -718.518923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.518923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.663494 (E_RNA) where: Base-Base interactions energy: -509.061 where: short stacking energy: -201.285 Base-Backbone interact. energy: -1.244 local terms energy: -209.358123 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -686.666714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.666714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.488437 (E_RNA) where: Base-Base interactions energy: -495.268 where: short stacking energy: -184.801 Base-Backbone interact. energy: -0.973 local terms energy: -191.247684 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -601.560353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151293 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -175.537 Base-Backbone interact. energy: 5.866 local terms energy: -193.116014 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -562.392739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118140 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.706 local terms energy: -164.087017 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -876.084236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.084236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.253122 (E_RNA) where: Base-Base interactions energy: -620.477 where: short stacking energy: -238.499 Base-Backbone interact. energy: -1.723 local terms energy: -258.052488 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -831.401493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.401493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.209461 (E_RNA) where: Base-Base interactions energy: -587.035 where: short stacking energy: -233.509 Base-Backbone interact. energy: -0.654 local terms energy: -249.520687 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 5.808 (S_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: 220 Temperature: 1.000000 Total energy: -841.567128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.567128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.143732 (E_RNA) where: Base-Base interactions energy: -594.572 where: short stacking energy: -254.251 Base-Backbone interact. energy: -0.549 local terms energy: -251.022813 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -789.097302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.097302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.789732 (E_RNA) where: Base-Base interactions energy: -540.922 where: short stacking energy: -227.774 Base-Backbone interact. energy: -2.280 local terms energy: -248.587294 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -753.686820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.686820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.389872 (E_RNA) where: Base-Base interactions energy: -534.177 where: short stacking energy: -210.321 Base-Backbone interact. energy: -1.273 local terms energy: -220.939741 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -719.173297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.173297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.770511 (E_RNA) where: Base-Base interactions energy: -509.292 where: short stacking energy: -209.855 Base-Backbone interact. energy: 0.665 local terms energy: -211.144196 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -687.956275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.956275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.853954 (E_RNA) where: Base-Base interactions energy: -475.556 where: short stacking energy: -182.285 Base-Backbone interact. energy: -1.413 local terms energy: -213.884907 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -693.052664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.052664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437540 (E_RNA) where: Base-Base interactions energy: -496.494 where: short stacking energy: -200.262 Base-Backbone interact. energy: -0.810 local terms energy: -198.134055 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -635.756839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.756839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.701261 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -164.743 Base-Backbone interact. energy: 1.407 local terms energy: -203.375310 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -562.712928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227195 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -147.024 Base-Backbone interact. energy: 0.456 local terms energy: -180.438746 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -868.990130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.990130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.933487 (E_RNA) where: Base-Base interactions energy: -610.780 where: short stacking energy: -237.446 Base-Backbone interact. energy: -2.363 local terms energy: -261.790925 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -836.337666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.337666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.769310 (E_RNA) where: Base-Base interactions energy: -575.328 where: short stacking energy: -249.178 Base-Backbone interact. energy: -2.294 local terms energy: -265.147165 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -820.829934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.829934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.440005 (E_RNA) where: Base-Base interactions energy: -576.603 where: short stacking energy: -241.128 Base-Backbone interact. energy: -0.891 local terms energy: -248.945900 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -778.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.725679 (E_RNA) where: Base-Base interactions energy: -551.729 where: short stacking energy: -220.568 Base-Backbone interact. energy: 1.036 local terms energy: -230.032050 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -746.768798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.768798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.572858 (E_RNA) where: Base-Base interactions energy: -519.116 where: short stacking energy: -209.475 Base-Backbone interact. energy: -1.230 local terms energy: -228.226782 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -704.710909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.710909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.583594 (E_RNA) where: Base-Base interactions energy: -482.969 where: short stacking energy: -190.805 Base-Backbone interact. energy: 0.851 local terms energy: -224.465944 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -680.405322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.405322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.321134 (E_RNA) where: Base-Base interactions energy: -465.819 where: short stacking energy: -183.575 Base-Backbone interact. energy: -1.722 local terms energy: -216.779815 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -719.870948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.870948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.512242 (E_RNA) where: Base-Base interactions energy: -507.553 where: short stacking energy: -201.342 Base-Backbone interact. energy: -1.269 local terms energy: -211.689665 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -619.776328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.776328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.695427 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -195.864 Base-Backbone interact. energy: 1.113 local terms energy: -186.296913 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -573.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843273 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -153.903 Base-Backbone interact. energy: 2.925 local terms energy: -171.664578 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -875.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.607235 (E_RNA) where: Base-Base interactions energy: -623.504 where: short stacking energy: -248.582 Base-Backbone interact. energy: -1.738 local terms energy: -255.364863 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -839.238100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.238100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.133005 (E_RNA) where: Base-Base interactions energy: -597.809 where: short stacking energy: -259.221 Base-Backbone interact. energy: -0.621 local terms energy: -248.702621 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -817.371847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.371847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.007724 (E_RNA) where: Base-Base interactions energy: -575.345 where: short stacking energy: -233.551 Base-Backbone interact. energy: -1.464 local terms energy: -246.198400 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -790.950333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.950333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.460137 (E_RNA) where: Base-Base interactions energy: -558.386 where: short stacking energy: -225.341 Base-Backbone interact. energy: -1.666 local terms energy: -234.407788 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -759.556914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.556914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.364212 (E_RNA) where: Base-Base interactions energy: -525.807 where: short stacking energy: -219.588 Base-Backbone interact. energy: -1.085 local terms energy: -237.472572 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -706.227134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.227134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.379046 (E_RNA) where: Base-Base interactions energy: -490.077 where: short stacking energy: -198.347 Base-Backbone interact. energy: 0.427 local terms energy: -218.729153 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -723.860368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.860368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.574703 (E_RNA) where: Base-Base interactions energy: -503.956 where: short stacking energy: -188.928 Base-Backbone interact. energy: -2.487 local terms energy: -218.131711 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -688.323264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.323264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.710679 (E_RNA) where: Base-Base interactions energy: -492.346 where: short stacking energy: -196.466 Base-Backbone interact. energy: -0.862 local terms energy: -201.501776 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 6.387 (S_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: 222 Temperature: 1.300000 Total energy: -628.076673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.076673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.233518 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -177.095 Base-Backbone interact. energy: -0.683 local terms energy: -189.434981 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -593.236144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280990 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -161.560 Base-Backbone interact. energy: -1.202 local terms energy: -193.701672 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -881.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.364193 (E_RNA) where: Base-Base interactions energy: -631.699 where: short stacking energy: -244.189 Base-Backbone interact. energy: -1.350 local terms energy: -255.314793 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -852.322629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.322629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.475282 (E_RNA) where: Base-Base interactions energy: -597.069 where: short stacking energy: -255.598 Base-Backbone interact. energy: 1.003 local terms energy: -263.408771 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -844.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.015446 (E_RNA) where: Base-Base interactions energy: -601.182 where: short stacking energy: -254.551 Base-Backbone interact. energy: -2.097 local terms energy: -246.736308 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -795.912991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.912991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.794561 (E_RNA) where: Base-Base interactions energy: -562.282 where: short stacking energy: -225.726 Base-Backbone interact. energy: -0.710 local terms energy: -237.802451 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -790.637931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.637931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.270955 (E_RNA) where: Base-Base interactions energy: -556.753 where: short stacking energy: -235.836 Base-Backbone interact. energy: -0.894 local terms energy: -237.624035 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -704.298321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.298321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.198189 (E_RNA) where: Base-Base interactions energy: -501.453 where: short stacking energy: -192.495 Base-Backbone interact. energy: 1.436 local terms energy: -206.181156 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -679.992144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.992144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.302262 (E_RNA) where: Base-Base interactions energy: -472.512 where: short stacking energy: -207.801 Base-Backbone interact. energy: -0.575 local terms energy: -212.214406 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -701.148316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.148316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.323706 (E_RNA) where: Base-Base interactions energy: -499.550 where: short stacking energy: -193.169 Base-Backbone interact. energy: -1.109 local terms energy: -205.665005 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -646.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.010534 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -179.924 Base-Backbone interact. energy: 0.877 local terms energy: -208.714442 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -611.744723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.866034 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.972 local terms energy: -184.240971 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -886.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.567526 (E_RNA) where: Base-Base interactions energy: -634.707 where: short stacking energy: -264.490 Base-Backbone interact. energy: -0.884 local terms energy: -254.976642 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -847.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.646210 (E_RNA) where: Base-Base interactions energy: -596.923 where: short stacking energy: -234.800 Base-Backbone interact. energy: -1.422 local terms energy: -256.301861 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: 6.649 (S_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: 224 Temperature: 1.000000 Total energy: -787.306584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.306584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.485814 (E_RNA) where: Base-Base interactions energy: -572.947 where: short stacking energy: -234.034 Base-Backbone interact. energy: -0.746 local terms energy: -216.792942 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -803.406168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.406168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.150592 (E_RNA) where: Base-Base interactions energy: -583.592 where: short stacking energy: -234.668 Base-Backbone interact. energy: 3.275 local terms energy: -229.834075 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -772.604371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.604371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.445649 (E_RNA) where: Base-Base interactions energy: -537.479 where: short stacking energy: -219.976 Base-Backbone interact. energy: -1.762 local terms energy: -235.204187 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -721.369868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.369868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.918545 (E_RNA) where: Base-Base interactions energy: -516.127 where: short stacking energy: -206.414 Base-Backbone interact. energy: 3.959 local terms energy: -210.751428 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -720.720414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.720414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.504769 (E_RNA) where: Base-Base interactions energy: -523.027 where: short stacking energy: -215.512 Base-Backbone interact. energy: -0.604 local terms energy: -201.873132 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. 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: -683.525089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.525089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.790862 (E_RNA) where: Base-Base interactions energy: -472.052 where: short stacking energy: -200.007 Base-Backbone interact. energy: -1.836 local terms energy: -210.902910 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -630.513766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.513766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.436424 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -174.105 Base-Backbone interact. energy: -1.504 local terms energy: -216.706108 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -606.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722818 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.656 local terms energy: -188.164309 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -884.377085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.377085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.323283 (E_RNA) where: Base-Base interactions energy: -632.537 where: short stacking energy: -253.027 Base-Backbone interact. energy: -1.230 local terms energy: -255.556513 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -844.317677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.317677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.035810 (E_RNA) where: Base-Base interactions energy: -587.252 where: short stacking energy: -222.182 Base-Backbone interact. energy: -1.047 local terms energy: -261.736315 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -774.446639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.446639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.716851 (E_RNA) where: Base-Base interactions energy: -542.260 where: short stacking energy: -240.893 Base-Backbone interact. energy: -0.185 local terms energy: -234.271708 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -795.438001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.438001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.063867 (E_RNA) where: Base-Base interactions energy: -560.234 where: short stacking energy: -233.233 Base-Backbone interact. energy: 1.331 local terms energy: -242.161422 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -770.211674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.211674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.646726 (E_RNA) where: Base-Base interactions energy: -528.477 where: short stacking energy: -233.160 Base-Backbone interact. energy: 0.494 local terms energy: -244.663191 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -716.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.878669 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -205.527 Base-Backbone interact. energy: -0.791 local terms energy: -223.832496 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -716.689653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.689653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.473909 (E_RNA) where: Base-Base interactions energy: -511.879 where: short stacking energy: -205.935 Base-Backbone interact. energy: 0.202 local terms energy: -208.797460 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -653.371929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.371929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.584644 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -185.616 Base-Backbone interact. energy: 0.539 local terms energy: -215.871979 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -611.347233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.349189 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -168.675 Base-Backbone interact. energy: -1.182 local terms energy: -205.039893 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -594.367505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756759 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.615 local terms energy: -168.368731 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -868.664581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.664581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.523736 (E_RNA) where: Base-Base interactions energy: -610.249 where: short stacking energy: -243.223 Base-Backbone interact. energy: -2.973 local terms energy: -261.301677 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -876.443922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.443922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.436749 (E_RNA) where: Base-Base interactions energy: -624.165 where: short stacking energy: -246.771 Base-Backbone interact. energy: -1.685 local terms energy: -255.586624 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 4.993 (S_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: 226 Temperature: 1.000000 Total energy: -811.182052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.182052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.923670 (E_RNA) where: Base-Base interactions energy: -569.288 where: short stacking energy: -237.062 Base-Backbone interact. energy: -1.209 local terms energy: -246.426201 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 5.742 (S_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: 226 Temperature: 1.050000 Total energy: -772.532545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.532545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.302896 (E_RNA) where: Base-Base interactions energy: -531.151 where: short stacking energy: -220.277 Base-Backbone interact. energy: 1.109 local terms energy: -244.261628 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -748.522078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.522078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.420103 (E_RNA) where: Base-Base interactions energy: -523.619 where: short stacking energy: -221.862 Base-Backbone interact. energy: -1.789 local terms energy: -225.012623 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -719.890044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.890044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.190259 (E_RNA) where: Base-Base interactions energy: -518.839 where: short stacking energy: -214.076 Base-Backbone interact. energy: 1.150 local terms energy: -207.501241 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -703.892569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.892569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.119688 (E_RNA) where: Base-Base interactions energy: -509.330 where: short stacking energy: -214.137 Base-Backbone interact. energy: -0.096 local terms energy: -195.694163 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -654.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.514374 (E_RNA) where: Base-Base interactions energy: -457.368 where: short stacking energy: -190.112 Base-Backbone interact. energy: -1.197 local terms energy: -198.949428 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -632.082501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.082501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.292560 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -180.800 Base-Backbone interact. energy: 0.684 local terms energy: -195.987432 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -587.676916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625657 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -159.592 Base-Backbone interact. energy: 0.691 local terms energy: -180.972395 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -863.681565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.681565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.489171 (E_RNA) where: Base-Base interactions energy: -621.202 where: short stacking energy: -230.862 Base-Backbone interact. energy: -0.529 local terms energy: -249.758026 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -858.033379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.033379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.006225 (E_RNA) where: Base-Base interactions energy: -616.216 where: short stacking energy: -245.382 Base-Backbone interact. energy: -0.627 local terms energy: -246.162987 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -69.546 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -803.298760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.298760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.048297 (E_RNA) where: Base-Base interactions energy: -568.509 where: short stacking energy: -228.993 Base-Backbone interact. energy: 0.910 local terms energy: -241.449926 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -762.621844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.621844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.320098 (E_RNA) where: Base-Base interactions energy: -521.923 where: short stacking energy: -220.368 Base-Backbone interact. energy: -0.466 local terms energy: -243.931501 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -768.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.899815 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -224.251 Base-Backbone interact. energy: -0.769 local terms energy: -239.046807 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 2.890 (S_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: 227 Temperature: 1.150000 Total energy: -730.787132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.787132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.289806 (E_RNA) where: Base-Base interactions energy: -520.855 where: short stacking energy: -217.706 Base-Backbone interact. energy: 0.138 local terms energy: -213.572211 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -719.047361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.047361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.720735 (E_RNA) where: Base-Base interactions energy: -512.526 where: short stacking energy: -208.799 Base-Backbone interact. energy: 2.218 local terms energy: -209.412847 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -652.954056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.954056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.680091 (E_RNA) where: Base-Base interactions energy: -456.563 where: short stacking energy: -191.424 Base-Backbone interact. energy: 0.518 local terms energy: -198.635110 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 1.726 (S_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: 227 Temperature: 1.300000 Total energy: -659.488228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.488228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.316815 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -177.486 Base-Backbone interact. energy: -0.942 local terms energy: -210.045575 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -583.190889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893029 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -166.814 Base-Backbone interact. energy: 0.464 local terms energy: -168.252867 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -883.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.382110 (E_RNA) where: Base-Base interactions energy: -627.840 where: short stacking energy: -240.904 Base-Backbone interact. energy: -0.520 local terms energy: -262.021899 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -854.202146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.202146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.272001 (E_RNA) where: Base-Base interactions energy: -607.019 where: short stacking energy: -253.095 Base-Backbone interact. energy: -2.488 local terms energy: -251.765472 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -782.699140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.699140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.175535 (E_RNA) where: Base-Base interactions energy: -537.669 where: short stacking energy: -220.886 Base-Backbone interact. energy: 1.374 local terms energy: -248.880789 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -803.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.351039 (E_RNA) where: Base-Base interactions energy: -541.594 where: short stacking energy: -219.430 Base-Backbone interact. energy: -3.144 local terms energy: -264.613058 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -762.016611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.016611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.812952 (E_RNA) where: Base-Base interactions energy: -527.099 where: short stacking energy: -235.981 Base-Backbone interact. energy: -1.518 local terms energy: -236.195950 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -752.501193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.501193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.024552 (E_RNA) where: Base-Base interactions energy: -532.188 where: short stacking energy: -230.779 Base-Backbone interact. energy: -1.658 local terms energy: -224.179183 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -715.025151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.025151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.378684 (E_RNA) where: Base-Base interactions energy: -511.110 where: short stacking energy: -197.424 Base-Backbone interact. energy: -0.876 local terms energy: -204.392402 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -665.730616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.730616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.448311 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -191.919 Base-Backbone interact. energy: 0.975 local terms energy: -208.331475 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -656.677819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.677819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.326030 (E_RNA) where: Base-Base interactions energy: -480.070 where: short stacking energy: -188.892 Base-Backbone interact. energy: -0.414 local terms energy: -182.842102 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 6.648 (S_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: 228 Temperature: 1.350000 Total energy: -571.962540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778740 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -161.919 Base-Backbone interact. energy: -2.035 local terms energy: -167.289263 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -882.771327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.771327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.903073 (E_RNA) where: Base-Base interactions energy: -626.698 where: short stacking energy: -244.415 Base-Backbone interact. energy: 2.057 local terms energy: -263.261471 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -852.957223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.957223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.421570 (E_RNA) where: Base-Base interactions energy: -594.917 where: short stacking energy: -241.981 Base-Backbone interact. energy: -0.772 local terms energy: -262.732520 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 5.464 (S_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: 229 Temperature: 1.000000 Total energy: -781.636932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.636932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.579546 (E_RNA) where: Base-Base interactions energy: -535.318 where: short stacking energy: -217.225 Base-Backbone interact. energy: -1.068 local terms energy: -247.193969 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -789.251377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.251377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.369809 (E_RNA) where: Base-Base interactions energy: -533.934 where: short stacking energy: -232.107 Base-Backbone interact. energy: -0.597 local terms energy: -257.839151 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -773.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.041140 (E_RNA) where: Base-Base interactions energy: -547.422 where: short stacking energy: -226.456 Base-Backbone interact. energy: -2.966 local terms energy: -227.653704 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -746.549577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.549577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.661172 (E_RNA) where: Base-Base interactions energy: -523.330 where: short stacking energy: -221.485 Base-Backbone interact. energy: -2.038 local terms energy: -226.293656 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -693.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.112764 (E_RNA) where: Base-Base interactions energy: -492.197 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.195 local terms energy: -201.721087 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -669.907592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.907592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.085467 (E_RNA) where: Base-Base interactions energy: -481.422 where: short stacking energy: -183.217 Base-Backbone interact. energy: 0.514 local terms energy: -200.178022 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -642.273223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.273223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.813617 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -178.668 Base-Backbone interact. energy: -0.236 local terms energy: -199.874127 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -616.643119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.643119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.262230 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.024 local terms energy: -173.471003 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -881.622000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.689676 (E_RNA) where: Base-Base interactions energy: -625.705 where: short stacking energy: -236.908 Base-Backbone interact. energy: 1.391 local terms energy: -262.375115 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -852.051536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.051536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.172997 (E_RNA) where: Base-Base interactions energy: -597.196 where: short stacking energy: -234.346 Base-Backbone interact. energy: -1.300 local terms energy: -259.676931 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -799.443252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.443252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.347598 (E_RNA) where: Base-Base interactions energy: -549.889 where: short stacking energy: -236.085 Base-Backbone interact. energy: -1.299 local terms energy: -251.159018 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 2.904 (S_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: 230 Temperature: 1.050000 Total energy: -756.283175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.283175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.784642 (E_RNA) where: Base-Base interactions energy: -529.152 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.114 local terms energy: -229.518373 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -785.141595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.141595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.350885 (E_RNA) where: Base-Base interactions energy: -540.836 where: short stacking energy: -212.888 Base-Backbone interact. energy: -0.263 local terms energy: -250.252637 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -752.216175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.216175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.186864 (E_RNA) where: Base-Base interactions energy: -527.660 where: short stacking energy: -210.224 Base-Backbone interact. energy: -0.712 local terms energy: -228.814763 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -701.607494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.350010 (E_RNA) where: Base-Base interactions energy: -498.829 where: short stacking energy: -194.713 Base-Backbone interact. energy: 4.734 local terms energy: -208.254750 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -676.350635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.350635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.638201 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -186.294 Base-Backbone interact. energy: 0.014 local terms energy: -205.690993 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -653.889071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.889071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.504756 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -177.834 Base-Backbone interact. energy: -0.467 local terms energy: -207.112665 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -592.155517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106134 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -173.906 Base-Backbone interact. energy: 1.949 local terms energy: -169.931476 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -879.586029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.586029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.801913 (E_RNA) where: Base-Base interactions energy: -618.306 where: short stacking energy: -253.307 Base-Backbone interact. energy: -0.446 local terms energy: -267.050656 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -855.813076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.813076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.964874 (E_RNA) where: Base-Base interactions energy: -594.824 where: short stacking energy: -240.291 Base-Backbone interact. energy: -2.515 local terms energy: -264.626186 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -809.550183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.550183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.330852 (E_RNA) where: Base-Base interactions energy: -567.452 where: short stacking energy: -234.546 Base-Backbone interact. energy: 0.491 local terms energy: -245.370011 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -793.134328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.134328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.718740 (E_RNA) where: Base-Base interactions energy: -535.137 where: short stacking energy: -218.344 Base-Backbone interact. energy: -1.197 local terms energy: -261.384510 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -734.953186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.953186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.253335 (E_RNA) where: Base-Base interactions energy: -508.662 where: short stacking energy: -208.953 Base-Backbone interact. energy: -0.510 local terms energy: -229.082065 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -774.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.296388 (E_RNA) where: Base-Base interactions energy: -544.128 where: short stacking energy: -225.473 Base-Backbone interact. energy: -0.880 local terms energy: -230.288574 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -743.825312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.825312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.372372 (E_RNA) where: Base-Base interactions energy: -522.562 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.066 local terms energy: -226.744571 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -641.007689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.007689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.388745 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -180.982 Base-Backbone interact. energy: -0.846 local terms energy: -202.024813 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -661.306988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.306988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.987189 (E_RNA) where: Base-Base interactions energy: -454.062 where: short stacking energy: -188.949 Base-Backbone interact. energy: -2.267 local terms energy: -212.658103 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -597.495698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614620 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -161.861 Base-Backbone interact. energy: -2.208 local terms energy: -179.412876 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -863.819905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.819905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.491837 (E_RNA) where: Base-Base interactions energy: -610.396 where: short stacking energy: -246.976 Base-Backbone interact. energy: -1.531 local terms energy: -258.564732 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -872.165905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.165905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.108530 (E_RNA) where: Base-Base interactions energy: -624.233 where: short stacking energy: -254.963 Base-Backbone interact. energy: -0.902 local terms energy: -252.974096 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 5.943 (S_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: -802.356571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.356571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.081887 (E_RNA) where: Base-Base interactions energy: -564.703 where: short stacking energy: -236.317 Base-Backbone interact. energy: -0.953 local terms energy: -239.426170 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -784.571694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.571694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.574827 (E_RNA) where: Base-Base interactions energy: -559.212 where: short stacking energy: -239.323 Base-Backbone interact. energy: 0.900 local terms energy: -231.262143 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -753.215880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.215880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.122664 (E_RNA) where: Base-Base interactions energy: -535.691 where: short stacking energy: -208.595 Base-Backbone interact. energy: 3.312 local terms energy: -222.743704 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -728.380795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.380795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.294419 (E_RNA) where: Base-Base interactions energy: -529.275 where: short stacking energy: -218.034 Base-Backbone interact. energy: -1.740 local terms energy: -200.278949 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -710.645176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.645176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.001749 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -197.856 Base-Backbone interact. energy: -1.127 local terms energy: -202.421904 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -631.551976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.551976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.677806 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.600 local terms energy: -196.879066 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -613.741958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.741958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329775 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.205 local terms energy: -183.169527 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -648.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.529053 (E_RNA) where: Base-Base interactions energy: -469.477 where: short stacking energy: -189.011 Base-Backbone interact. energy: -2.144 local terms energy: -181.908280 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -878.148355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.148355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.750612 (E_RNA) where: Base-Base interactions energy: -607.237 where: short stacking energy: -246.097 Base-Backbone interact. energy: -1.013 local terms energy: -275.500480 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -852.768188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.768188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.259832 (E_RNA) where: Base-Base interactions energy: -622.651 where: short stacking energy: -235.687 Base-Backbone interact. energy: -0.175 local terms energy: -235.433904 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: 5.492 (S_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: 233 Temperature: 1.000000 Total energy: -797.077937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.077937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.796394 (E_RNA) where: Base-Base interactions energy: -557.291 where: short stacking energy: -231.342 Base-Backbone interact. energy: -2.239 local terms energy: -239.266389 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -785.170553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.170553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.506193 (E_RNA) where: Base-Base interactions energy: -535.951 where: short stacking energy: -216.665 Base-Backbone interact. energy: -2.773 local terms energy: -250.781720 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -756.798382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.798382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.732160 (E_RNA) where: Base-Base interactions energy: -546.484 where: short stacking energy: -210.249 Base-Backbone interact. energy: -2.120 local terms energy: -209.128026 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -740.055201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.055201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.424615 (E_RNA) where: Base-Base interactions energy: -521.787 where: short stacking energy: -209.547 Base-Backbone interact. energy: 5.352 local terms energy: -227.990372 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -678.444656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.444656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.193590 (E_RNA) where: Base-Base interactions energy: -474.831 where: short stacking energy: -190.308 Base-Backbone interact. energy: -0.558 local terms energy: -206.804975 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -635.458284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.337331 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -178.919 Base-Backbone interact. energy: -1.431 local terms energy: -187.439258 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -648.505678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.252261 (E_RNA) where: Base-Base interactions energy: -458.890 where: short stacking energy: -200.279 Base-Backbone interact. energy: -0.487 local terms energy: -191.875442 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -624.522382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.173503 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.916 local terms energy: -190.623247 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -869.235462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.235462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.231816 (E_RNA) where: Base-Base interactions energy: -621.276 where: short stacking energy: -222.279 Base-Backbone interact. energy: -2.478 local terms energy: -251.477866 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -837.648472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.648472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.477118 (E_RNA) where: Base-Base interactions energy: -592.438 where: short stacking energy: -241.894 Base-Backbone interact. energy: -1.577 local terms energy: -249.462621 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 5.829 (S_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: -815.098152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.098152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.187349 (E_RNA) where: Base-Base interactions energy: -570.917 where: short stacking energy: -232.970 Base-Backbone interact. energy: -3.748 local terms energy: -244.522292 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -797.598584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.598584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.766112 (E_RNA) where: Base-Base interactions energy: -549.305 where: short stacking energy: -236.830 Base-Backbone interact. energy: -0.379 local terms energy: -250.081561 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: 2.168 (S_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: 234 Temperature: 1.100000 Total energy: -762.558977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.558977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.682146 (E_RNA) where: Base-Base interactions energy: -531.746 where: short stacking energy: -211.391 Base-Backbone interact. energy: -2.148 local terms energy: -229.788298 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -738.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.575954 (E_RNA) where: Base-Base interactions energy: -516.859 where: short stacking energy: -201.562 Base-Backbone interact. energy: -1.341 local terms energy: -225.375840 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -669.605127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.605127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.820816 (E_RNA) where: Base-Base interactions energy: -459.033 where: short stacking energy: -204.669 Base-Backbone interact. energy: -1.184 local terms energy: -210.603984 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -660.974416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.974416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.791895 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -164.481 Base-Backbone interact. energy: -2.296 local terms energy: -221.572645 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -631.857401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.857401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.129340 (E_RNA) where: Base-Base interactions energy: -455.521 where: short stacking energy: -195.135 Base-Backbone interact. energy: 0.150 local terms energy: -186.757981 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -613.056925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.056925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.941879 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -162.245 Base-Backbone interact. energy: 1.928 local terms energy: -202.639055 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -864.343801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.343801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.546194 (E_RNA) where: Base-Base interactions energy: -604.399 where: short stacking energy: -242.959 Base-Backbone interact. energy: -0.683 local terms energy: -266.464051 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -843.699617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.699617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.264678 (E_RNA) where: Base-Base interactions energy: -591.077 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.144 local terms energy: -258.043558 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -800.276169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.276169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.815187 (E_RNA) where: Base-Base interactions energy: -559.614 where: short stacking energy: -223.066 Base-Backbone interact. energy: -1.009 local terms energy: -244.192080 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -800.209946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.209946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.957243 (E_RNA) where: Base-Base interactions energy: -567.510 where: short stacking energy: -237.091 Base-Backbone interact. energy: -1.235 local terms energy: -233.212180 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -756.729234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.729234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.402510 (E_RNA) where: Base-Base interactions energy: -530.922 where: short stacking energy: -216.915 Base-Backbone interact. energy: -0.707 local terms energy: -225.773301 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -749.163709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.128322 (E_RNA) where: Base-Base interactions energy: -523.547 where: short stacking energy: -215.979 Base-Backbone interact. energy: -2.344 local terms energy: -231.236984 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -684.749137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.749137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.601568 (E_RNA) where: Base-Base interactions energy: -471.843 where: short stacking energy: -193.526 Base-Backbone interact. energy: -1.948 local terms energy: -212.810354 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -689.737505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.737505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.378518 (E_RNA) where: Base-Base interactions energy: -463.537 where: short stacking energy: -194.268 Base-Backbone interact. energy: -1.547 local terms energy: -225.294800 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -649.447845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.447845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.603228 (E_RNA) where: Base-Base interactions energy: -469.277 where: short stacking energy: -180.658 Base-Backbone interact. energy: -0.166 local terms energy: -189.160583 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -614.226284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.289172 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -192.383 Base-Backbone interact. energy: -1.216 local terms energy: -186.283658 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -892.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.904143 (E_RNA) where: Base-Base interactions energy: -627.867 where: short stacking energy: -240.025 Base-Backbone interact. energy: -0.690 local terms energy: -271.346647 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -863.382546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.382546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.195034 (E_RNA) where: Base-Base interactions energy: -604.016 where: short stacking energy: -256.164 Base-Backbone interact. energy: -1.436 local terms energy: -264.743714 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: 6.812 (S_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: 236 Temperature: 1.000000 Total energy: -822.007587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.007587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.617635 (E_RNA) where: Base-Base interactions energy: -580.432 where: short stacking energy: -243.652 Base-Backbone interact. energy: 0.137 local terms energy: -247.322738 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -795.718608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.718608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.921527 (E_RNA) where: Base-Base interactions energy: -553.222 where: short stacking energy: -235.441 Base-Backbone interact. energy: -0.837 local terms energy: -244.862217 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -766.111524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.111524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.736736 (E_RNA) where: Base-Base interactions energy: -548.541 where: short stacking energy: -221.980 Base-Backbone interact. energy: 0.245 local terms energy: -218.440191 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -777.615006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.615006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.721621 (E_RNA) where: Base-Base interactions energy: -549.199 where: short stacking energy: -229.072 Base-Backbone interact. energy: 4.840 local terms energy: -238.362206 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -659.653039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.653039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.628422 (E_RNA) where: Base-Base interactions energy: -453.217 where: short stacking energy: -186.516 Base-Backbone interact. energy: -0.074 local terms energy: -211.338179 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -647.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.963199 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.307 local terms energy: -203.566329 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. 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: -641.961969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.961969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.454227 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -189.079 Base-Backbone interact. energy: -0.517 local terms energy: -201.078582 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -643.800264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.307809 (E_RNA) where: Base-Base interactions energy: -467.304 where: short stacking energy: -193.350 Base-Backbone interact. energy: -0.616 local terms energy: -184.388452 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -888.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.808991 (E_RNA) where: Base-Base interactions energy: -627.223 where: short stacking energy: -248.815 Base-Backbone interact. energy: 1.666 local terms energy: -268.252360 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -861.577170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.577170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.008676 (E_RNA) where: Base-Base interactions energy: -603.536 where: short stacking energy: -256.131 Base-Backbone interact. energy: -1.333 local terms energy: -262.140040 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -809.086440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.086440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.382443 (E_RNA) where: Base-Base interactions energy: -553.999 where: short stacking energy: -241.299 Base-Backbone interact. energy: -0.294 local terms energy: -260.089071 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -71.971 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -776.522677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.522677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.464967 (E_RNA) where: Base-Base interactions energy: -552.922 where: short stacking energy: -223.271 Base-Backbone interact. energy: -1.343 local terms energy: -223.199629 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -805.940739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.940739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.217785 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -230.357 Base-Backbone interact. energy: 6.439 local terms energy: -253.503681 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -705.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.453206 (E_RNA) where: Base-Base interactions energy: -484.197 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.390 local terms energy: -221.866316 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -737.014740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.014740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.241460 (E_RNA) where: Base-Base interactions energy: -526.883 where: short stacking energy: -212.705 Base-Backbone interact. energy: -2.683 local terms energy: -213.675075 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -643.543623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.543623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.114792 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -174.792 Base-Backbone interact. energy: -1.264 local terms energy: -206.866488 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -655.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.955691 (E_RNA) where: Base-Base interactions energy: -467.882 where: short stacking energy: -181.238 Base-Backbone interact. energy: -1.235 local terms energy: -187.839083 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -644.428579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.428579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.960346 (E_RNA) where: Base-Base interactions energy: -456.260 where: short stacking energy: -179.878 Base-Backbone interact. energy: 1.233 local terms energy: -192.932809 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -868.961881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.961881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.632271 (E_RNA) where: Base-Base interactions energy: -619.193 where: short stacking energy: -234.877 Base-Backbone interact. energy: -2.286 local terms energy: -254.153176 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -71.523 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -860.585195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.585195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.438280 (E_RNA) where: Base-Base interactions energy: -618.053 where: short stacking energy: -241.599 Base-Backbone interact. energy: 1.417 local terms energy: -249.802091 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 5.853 (S_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: 238 Temperature: 1.000000 Total energy: -816.110947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.110947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.547834 (E_RNA) where: Base-Base interactions energy: -573.360 where: short stacking energy: -242.483 Base-Backbone interact. energy: 0.389 local terms energy: -248.575961 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -802.258522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.258522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.870984 (E_RNA) where: Base-Base interactions energy: -550.604 where: short stacking energy: -215.231 Base-Backbone interact. energy: -0.797 local terms energy: -251.469860 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -732.069930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.069930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.045727 (E_RNA) where: Base-Base interactions energy: -503.565 where: short stacking energy: -216.776 Base-Backbone interact. energy: -1.547 local terms energy: -227.934016 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -768.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.700254 (E_RNA) where: Base-Base interactions energy: -521.326 where: short stacking energy: -210.282 Base-Backbone interact. energy: -0.889 local terms energy: -248.485289 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -725.867406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.867406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.499268 (E_RNA) where: Base-Base interactions energy: -502.951 where: short stacking energy: -204.556 Base-Backbone interact. energy: -0.319 local terms energy: -228.229501 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -621.072005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.659443 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -170.488 Base-Backbone interact. energy: -2.321 local terms energy: -192.264127 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -664.958317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.958317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.414636 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -180.998 Base-Backbone interact. energy: -0.632 local terms energy: -229.908385 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -607.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763834 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.345 local terms energy: -185.643149 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -875.715625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.715625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.122336 (E_RNA) where: Base-Base interactions energy: -611.815 where: short stacking energy: -226.862 Base-Backbone interact. energy: 2.463 local terms energy: -272.770843 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -850.989946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.989946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.896163 (E_RNA) where: Base-Base interactions energy: -610.913 where: short stacking energy: -243.323 Base-Backbone interact. energy: -0.064 local terms energy: -246.919291 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -73.929 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -818.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.167598 (E_RNA) where: Base-Base interactions energy: -565.779 where: short stacking energy: -232.722 Base-Backbone interact. energy: -0.404 local terms energy: -257.983936 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -747.975970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.975970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.592219 (E_RNA) where: Base-Base interactions energy: -510.451 where: short stacking energy: -208.244 Base-Backbone interact. energy: -0.591 local terms energy: -237.551076 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -785.447489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.447489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.305213 (E_RNA) where: Base-Base interactions energy: -561.245 where: short stacking energy: -230.137 Base-Backbone interact. energy: -1.417 local terms energy: -223.643351 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -728.480571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.480571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.613694 (E_RNA) where: Base-Base interactions energy: -497.078 where: short stacking energy: -211.813 Base-Backbone interact. energy: -0.880 local terms energy: -232.655193 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -705.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.844142 (E_RNA) where: Base-Base interactions energy: -500.011 where: short stacking energy: -215.766 Base-Backbone interact. energy: 1.540 local terms energy: -212.373556 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -659.524199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.524199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.078042 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -184.320 Base-Backbone interact. energy: -3.573 local terms energy: -202.693861 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -611.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.625672 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.640 local terms energy: -175.009758 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -595.368667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710831 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.864 local terms energy: -191.777588 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -867.379306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.379306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.469829 (E_RNA) where: Base-Base interactions energy: -607.426 where: short stacking energy: -241.133 Base-Backbone interact. energy: -0.413 local terms energy: -265.631481 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -846.025469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.025469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.204134 (E_RNA) where: Base-Base interactions energy: -590.307 where: short stacking energy: -233.541 Base-Backbone interact. energy: -0.707 local terms energy: -260.190531 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -815.543650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.543650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.338635 (E_RNA) where: Base-Base interactions energy: -567.248 where: short stacking energy: -234.341 Base-Backbone interact. energy: -1.066 local terms energy: -252.025171 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -739.423183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.423183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.000713 (E_RNA) where: Base-Base interactions energy: -503.840 where: short stacking energy: -220.799 Base-Backbone interact. energy: -0.352 local terms energy: -235.808696 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -743.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.343478 (E_RNA) where: Base-Base interactions energy: -519.545 where: short stacking energy: -210.159 Base-Backbone interact. energy: -2.644 local terms energy: -222.154942 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -733.864567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.864567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.324071 (E_RNA) where: Base-Base interactions energy: -518.649 where: short stacking energy: -203.768 Base-Backbone interact. energy: -2.349 local terms energy: -217.326896 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -739.909961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.909961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.632114 (E_RNA) where: Base-Base interactions energy: -523.397 where: short stacking energy: -228.319 Base-Backbone interact. energy: -1.048 local terms energy: -220.187462 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -658.842843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.842843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.171876 (E_RNA) where: Base-Base interactions energy: -452.851 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.082 local terms energy: -207.239030 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -633.425364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.425364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.258568 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -185.845 Base-Backbone interact. energy: 1.291 local terms energy: -207.309800 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -621.503536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.503536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.664482 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -187.534 Base-Backbone interact. energy: -0.173 local terms energy: -198.341948 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -871.261874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.261874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.495616 (E_RNA) where: Base-Base interactions energy: -615.788 where: short stacking energy: -258.015 Base-Backbone interact. energy: -0.971 local terms energy: -260.736516 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -856.562232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.562232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.544799 (E_RNA) where: Base-Base interactions energy: -602.685 where: short stacking energy: -250.186 Base-Backbone interact. energy: -1.031 local terms energy: -259.828694 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 6.983 (S_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: 241 Temperature: 1.000000 Total energy: -829.744745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.744745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.279538 (E_RNA) where: Base-Base interactions energy: -578.732 where: short stacking energy: -237.074 Base-Backbone interact. energy: -1.395 local terms energy: -255.152424 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -756.295125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.295125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.089723 (E_RNA) where: Base-Base interactions energy: -530.086 where: short stacking energy: -216.636 Base-Backbone interact. energy: 3.478 local terms energy: -230.481626 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -726.188236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.188236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.651139 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -209.586 Base-Backbone interact. energy: -0.503 local terms energy: -240.150102 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -743.771686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.771686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.965406 (E_RNA) where: Base-Base interactions energy: -524.216 where: short stacking energy: -223.734 Base-Backbone interact. energy: -1.426 local terms energy: -224.323101 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -740.429519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.429519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.002850 (E_RNA) where: Base-Base interactions energy: -511.092 where: short stacking energy: -207.229 Base-Backbone interact. energy: -0.659 local terms energy: -230.251575 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -58.742 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -644.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.864097 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.534 local terms energy: -201.360941 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -667.037262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.603182 (E_RNA) where: Base-Base interactions energy: -457.992 where: short stacking energy: -189.243 Base-Backbone interact. energy: -2.506 local terms energy: -209.105503 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -606.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099261 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.234 local terms energy: -175.672977 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -862.672061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.672061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.245649 (E_RNA) where: Base-Base interactions energy: -592.119 where: short stacking energy: -250.497 Base-Backbone interact. energy: -0.631 local terms energy: -275.495700 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -863.633175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.633175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.914558 (E_RNA) where: Base-Base interactions energy: -608.896 where: short stacking energy: -260.961 Base-Backbone interact. energy: -0.847 local terms energy: -260.171124 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -799.498247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.498247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.035882 (E_RNA) where: Base-Base interactions energy: -572.718 where: short stacking energy: -233.818 Base-Backbone interact. energy: 0.537 local terms energy: -232.855236 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -771.896294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.896294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.408164 (E_RNA) where: Base-Base interactions energy: -536.660 where: short stacking energy: -237.518 Base-Backbone interact. energy: -1.390 local terms energy: -234.357229 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -719.788904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.788904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.436462 (E_RNA) where: Base-Base interactions energy: -499.693 where: short stacking energy: -217.657 Base-Backbone interact. energy: -1.905 local terms energy: -218.838774 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -725.788397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.788397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.718104 (E_RNA) where: Base-Base interactions energy: -492.690 where: short stacking energy: -213.741 Base-Backbone interact. energy: -1.172 local terms energy: -232.855910 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -705.021127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.021127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.667234 (E_RNA) where: Base-Base interactions energy: -487.838 where: short stacking energy: -198.097 Base-Backbone interact. energy: 1.097 local terms energy: -219.926237 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -635.453082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.453082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.669862 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -187.731 Base-Backbone interact. energy: 4.128 local terms energy: -204.326733 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -672.416624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.416624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.248342 (E_RNA) where: Base-Base interactions energy: -494.963 where: short stacking energy: -206.761 Base-Backbone interact. energy: -2.165 local terms energy: -176.120460 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -571.175624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074760 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -167.742 Base-Backbone interact. energy: 2.000 local terms energy: -171.240524 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -859.713353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.713353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.736912 (E_RNA) where: Base-Base interactions energy: -606.104 where: short stacking energy: -243.663 Base-Backbone interact. energy: -0.088 local terms energy: -258.544871 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -864.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.560163 (E_RNA) where: Base-Base interactions energy: -606.707 where: short stacking energy: -250.983 Base-Backbone interact. energy: -0.868 local terms energy: -262.984588 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -814.714135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.714135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.496212 (E_RNA) where: Base-Base interactions energy: -566.984 where: short stacking energy: -243.598 Base-Backbone interact. energy: 1.694 local terms energy: -254.205910 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -68.129 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -772.675231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.675231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.410301 (E_RNA) where: Base-Base interactions energy: -538.319 where: short stacking energy: -217.679 Base-Backbone interact. energy: -0.674 local terms energy: -234.417219 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -734.630065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.630065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.062685 (E_RNA) where: Base-Base interactions energy: -506.203 where: short stacking energy: -215.068 Base-Backbone interact. energy: -1.494 local terms energy: -227.366383 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -729.434593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.434593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.756386 (E_RNA) where: Base-Base interactions energy: -514.420 where: short stacking energy: -201.011 Base-Backbone interact. energy: -0.545 local terms energy: -217.791492 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -682.485440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.485440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.363997 (E_RNA) where: Base-Base interactions energy: -475.197 where: short stacking energy: -185.486 Base-Backbone interact. energy: 0.324 local terms energy: -209.490962 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -692.699616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.699616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.412579 (E_RNA) where: Base-Base interactions energy: -484.234 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.743 local terms energy: -210.436092 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -607.682603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013017 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -184.898 Base-Backbone interact. energy: 1.841 local terms energy: -172.020350 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -593.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340688 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -160.527 Base-Backbone interact. energy: 2.584 local terms energy: -193.496502 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -849.377657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.904574 (E_RNA) where: Base-Base interactions energy: -597.766 where: short stacking energy: -245.240 Base-Backbone interact. energy: 1.533 local terms energy: -258.672255 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -863.203924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.203924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.118112 (E_RNA) where: Base-Base interactions energy: -611.974 where: short stacking energy: -259.844 Base-Backbone interact. energy: -0.348 local terms energy: -255.796301 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -783.365201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.365201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.208503 (E_RNA) where: Base-Base interactions energy: -550.170 where: short stacking energy: -219.746 Base-Backbone interact. energy: 1.380 local terms energy: -235.418204 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -781.673563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.673563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.025272 (E_RNA) where: Base-Base interactions energy: -551.897 where: short stacking energy: -224.551 Base-Backbone interact. energy: 0.189 local terms energy: -235.316933 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -754.315844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.315844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399907 (E_RNA) where: Base-Base interactions energy: -532.069 where: short stacking energy: -223.032 Base-Backbone interact. energy: 0.708 local terms energy: -225.039267 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -708.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.050026 (E_RNA) where: Base-Base interactions energy: -496.420 where: short stacking energy: -202.434 Base-Backbone interact. energy: -2.808 local terms energy: -210.822351 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -707.576309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.576309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.692558 (E_RNA) where: Base-Base interactions energy: -490.802 where: short stacking energy: -195.150 Base-Backbone interact. energy: -1.708 local terms energy: -216.182399 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -651.111689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.111689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.899430 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -182.591 Base-Backbone interact. energy: 0.775 local terms energy: -210.295582 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -656.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.491650 (E_RNA) where: Base-Base interactions energy: -455.461 where: short stacking energy: -191.549 Base-Backbone interact. energy: 0.065 local terms energy: -203.095841 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -573.349272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837528 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -155.390 Base-Backbone interact. energy: -1.221 local terms energy: -189.608834 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -872.229622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.229622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.543047 (E_RNA) where: Base-Base interactions energy: -624.626 where: short stacking energy: -259.553 Base-Backbone interact. energy: 0.908 local terms energy: -254.825045 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -864.422222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.422222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.951084 (E_RNA) where: Base-Base interactions energy: -617.341 where: short stacking energy: -254.061 Base-Backbone interact. energy: -0.626 local terms energy: -252.983952 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -806.539797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.539797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.712476 (E_RNA) where: Base-Base interactions energy: -566.615 where: short stacking energy: -234.361 Base-Backbone interact. energy: -1.554 local terms energy: -239.544056 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -793.018130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.302805 (E_RNA) where: Base-Base interactions energy: -544.567 where: short stacking energy: -249.066 Base-Backbone interact. energy: 3.834 local terms energy: -255.569791 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -764.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.837809 (E_RNA) where: Base-Base interactions energy: -530.579 where: short stacking energy: -225.230 Base-Backbone interact. energy: -0.854 local terms energy: -239.404008 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -715.442075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.442075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.413544 (E_RNA) where: Base-Base interactions energy: -492.036 where: short stacking energy: -205.206 Base-Backbone interact. energy: -1.332 local terms energy: -225.045978 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -696.272770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.013487 (E_RNA) where: Base-Base interactions energy: -480.642 where: short stacking energy: -208.225 Base-Backbone interact. energy: -0.727 local terms energy: -217.644420 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 2.741 (S_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: 245 Temperature: 1.250000 Total energy: -664.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.449513 (E_RNA) where: Base-Base interactions energy: -466.400 where: short stacking energy: -191.445 Base-Backbone interact. energy: 2.333 local terms energy: -201.382762 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -627.910192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.910192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.420199 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.334 local terms energy: -189.560423 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -610.083857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.860216 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -172.457 Base-Backbone interact. energy: -1.462 local terms energy: -192.624240 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -853.198573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.198573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.006716 (E_RNA) where: Base-Base interactions energy: -604.691 where: short stacking energy: -251.399 Base-Backbone interact. energy: -1.002 local terms energy: -253.314022 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -849.311536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.311536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.364049 (E_RNA) where: Base-Base interactions energy: -605.007 where: short stacking energy: -243.089 Base-Backbone interact. energy: -1.567 local terms energy: -248.790492 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -819.218400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.218400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.853652 (E_RNA) where: Base-Base interactions energy: -572.492 where: short stacking energy: -240.299 Base-Backbone interact. energy: 0.148 local terms energy: -249.509114 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -785.539594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.539594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.763422 (E_RNA) where: Base-Base interactions energy: -543.167 where: short stacking energy: -229.848 Base-Backbone interact. energy: 0.647 local terms energy: -244.243731 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -765.014933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.014933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.430376 (E_RNA) where: Base-Base interactions energy: -539.695 where: short stacking energy: -219.207 Base-Backbone interact. energy: -0.718 local terms energy: -229.017649 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -718.876186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.250158 (E_RNA) where: Base-Base interactions energy: -508.845 where: short stacking energy: -205.085 Base-Backbone interact. energy: -1.806 local terms energy: -210.600011 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -684.698790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.698790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.000214 (E_RNA) where: Base-Base interactions energy: -480.789 where: short stacking energy: -204.694 Base-Backbone interact. energy: -1.050 local terms energy: -207.160913 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -660.031265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.031265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538169 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -194.360 Base-Backbone interact. energy: -0.814 local terms energy: -191.565756 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -625.091016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.091016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.020653 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.437 local terms energy: -204.269234 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -610.272664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.272664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.955574 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -161.674 Base-Backbone interact. energy: 0.307 local terms energy: -197.634909 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -867.354625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.354625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.806999 (E_RNA) where: Base-Base interactions energy: -612.097 where: short stacking energy: -253.814 Base-Backbone interact. energy: -0.700 local terms energy: -261.010203 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -861.231166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.387851 (E_RNA) where: Base-Base interactions energy: -618.456 where: short stacking energy: -257.048 Base-Backbone interact. energy: 0.966 local terms energy: -248.898407 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -70.742 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -813.886040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.886040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.528435 (E_RNA) where: Base-Base interactions energy: -571.799 where: short stacking energy: -236.195 Base-Backbone interact. energy: 3.516 local terms energy: -248.245736 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -790.166563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.166563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.549687 (E_RNA) where: Base-Base interactions energy: -559.418 where: short stacking energy: -217.427 Base-Backbone interact. energy: -0.336 local terms energy: -231.795716 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -777.250103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.250103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.489835 (E_RNA) where: Base-Base interactions energy: -553.173 where: short stacking energy: -228.267 Base-Backbone interact. energy: -0.915 local terms energy: -228.402012 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -708.801090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.801090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.174454 (E_RNA) where: Base-Base interactions energy: -484.128 where: short stacking energy: -199.233 Base-Backbone interact. energy: -1.540 local terms energy: -225.505586 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -705.428712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.428712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.090762 (E_RNA) where: Base-Base interactions energy: -488.569 where: short stacking energy: -190.711 Base-Backbone interact. energy: -1.953 local terms energy: -219.568665 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -645.898484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.033364 (E_RNA) where: Base-Base interactions energy: -450.381 where: short stacking energy: -198.566 Base-Backbone interact. energy: -0.196 local terms energy: -196.456999 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -653.702611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.702611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.443936 (E_RNA) where: Base-Base interactions energy: -470.926 where: short stacking energy: -199.604 Base-Backbone interact. energy: -1.214 local terms energy: -185.304707 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -595.807213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.807213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808045 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -161.776 Base-Backbone interact. energy: -1.103 local terms energy: -190.044059 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -864.314072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.314072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.104144 (E_RNA) where: Base-Base interactions energy: -604.191 where: short stacking energy: -255.591 Base-Backbone interact. energy: -3.026 local terms energy: -262.886974 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -842.163647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.872049 (E_RNA) where: Base-Base interactions energy: -575.492 where: short stacking energy: -242.839 Base-Backbone interact. energy: 1.180 local terms energy: -274.559601 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -806.624680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.624680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.053875 (E_RNA) where: Base-Base interactions energy: -553.556 where: short stacking energy: -230.045 Base-Backbone interact. energy: -0.370 local terms energy: -255.127478 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -796.477062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.477062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.021024 (E_RNA) where: Base-Base interactions energy: -566.228 where: short stacking energy: -225.155 Base-Backbone interact. energy: -1.592 local terms energy: -229.200786 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -768.527039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.527039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.804338 (E_RNA) where: Base-Base interactions energy: -547.324 where: short stacking energy: -222.088 Base-Backbone interact. energy: -1.252 local terms energy: -225.228562 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -733.009752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.009752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.672991 (E_RNA) where: Base-Base interactions energy: -517.084 where: short stacking energy: -211.670 Base-Backbone interact. energy: -3.335 local terms energy: -217.253802 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -686.117491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.117491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.860070 (E_RNA) where: Base-Base interactions energy: -468.431 where: short stacking energy: -198.148 Base-Backbone interact. energy: -0.502 local terms energy: -222.926420 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -630.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.857634 (E_RNA) where: Base-Base interactions energy: -450.711 where: short stacking energy: -184.046 Base-Backbone interact. energy: 0.046 local terms energy: -182.192405 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -617.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.768790 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -167.196 Base-Backbone interact. energy: 1.038 local terms energy: -207.218216 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -622.539088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.539088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.722412 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.391 local terms energy: -180.285000 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -865.084712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.084712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.767788 (E_RNA) where: Base-Base interactions energy: -612.618 where: short stacking energy: -234.522 Base-Backbone interact. energy: -1.404 local terms energy: -257.746400 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -856.981429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.981429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.186021 (E_RNA) where: Base-Base interactions energy: -591.945 where: short stacking energy: -250.486 Base-Backbone interact. energy: -1.104 local terms energy: -270.137519 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -813.214731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.214731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.883780 (E_RNA) where: Base-Base interactions energy: -567.376 where: short stacking energy: -247.861 Base-Backbone interact. energy: -0.727 local terms energy: -246.781196 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -784.526583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.526583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.323023 (E_RNA) where: Base-Base interactions energy: -561.452 where: short stacking energy: -217.919 Base-Backbone interact. energy: 0.830 local terms energy: -224.700989 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -778.482560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.482560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.200642 (E_RNA) where: Base-Base interactions energy: -548.971 where: short stacking energy: -224.539 Base-Backbone interact. energy: 0.795 local terms energy: -235.024366 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -741.735806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.735806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.437396 (E_RNA) where: Base-Base interactions energy: -518.391 where: short stacking energy: -211.157 Base-Backbone interact. energy: -0.765 local terms energy: -227.281047 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -658.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.701700 (E_RNA) where: Base-Base interactions energy: -482.084 where: short stacking energy: -200.199 Base-Backbone interact. energy: 0.102 local terms energy: -181.719124 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -638.462953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.462953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.129743 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -175.425 Base-Backbone interact. energy: -1.152 local terms energy: -204.688938 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -597.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439433 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -171.601 Base-Backbone interact. energy: 3.568 local terms energy: -171.259211 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -583.550411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855460 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -162.319 Base-Backbone interact. energy: 1.521 local terms energy: -180.646312 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -868.607250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.607250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.697665 (E_RNA) where: Base-Base interactions energy: -602.704 where: short stacking energy: -242.506 Base-Backbone interact. energy: -2.293 local terms energy: -269.699860 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -845.439581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.439581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.522684 (E_RNA) where: Base-Base interactions energy: -612.223 where: short stacking energy: -239.596 Base-Backbone interact. energy: 1.947 local terms energy: -241.246917 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -812.230038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.230038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.098586 (E_RNA) where: Base-Base interactions energy: -582.453 where: short stacking energy: -239.699 Base-Backbone interact. energy: -1.261 local terms energy: -229.384161 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -785.723518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.723518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.631229 (E_RNA) where: Base-Base interactions energy: -553.393 where: short stacking energy: -241.332 Base-Backbone interact. energy: -0.911 local terms energy: -233.327253 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -756.274326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.274326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.405005 (E_RNA) where: Base-Base interactions energy: -536.191 where: short stacking energy: -215.529 Base-Backbone interact. energy: -1.174 local terms energy: -224.039560 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -745.791484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.791484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.764013 (E_RNA) where: Base-Base interactions energy: -523.401 where: short stacking energy: -215.857 Base-Backbone interact. energy: -1.035 local terms energy: -226.327717 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -59.182 Dist. restrs. and SS energy: 4.973 (S_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: -661.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.413895 (E_RNA) where: Base-Base interactions energy: -466.216 where: short stacking energy: -211.320 Base-Backbone interact. energy: -0.950 local terms energy: -196.247878 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -627.504816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.504816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.407047 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -178.395 Base-Backbone interact. energy: 1.456 local terms energy: -186.096182 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -626.318612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.318612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.931622 (E_RNA) where: Base-Base interactions energy: -457.131 where: short stacking energy: -180.361 Base-Backbone interact. energy: 0.117 local terms energy: -170.918305 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -596.674370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487638 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -158.973 Base-Backbone interact. energy: -2.090 local terms energy: -163.800697 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -877.677796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.677796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.918230 (E_RNA) where: Base-Base interactions energy: -615.351 where: short stacking energy: -249.192 Base-Backbone interact. energy: -0.936 local terms energy: -267.631047 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -836.359398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.359398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.671652 (E_RNA) where: Base-Base interactions energy: -588.226 where: short stacking energy: -250.966 Base-Backbone interact. energy: -0.871 local terms energy: -253.574708 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -809.009829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.009829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.030633 (E_RNA) where: Base-Base interactions energy: -570.484 where: short stacking energy: -227.009 Base-Backbone interact. energy: -2.275 local terms energy: -237.271913 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -772.993611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.993611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.237169 (E_RNA) where: Base-Base interactions energy: -537.677 where: short stacking energy: -235.364 Base-Backbone interact. energy: -1.062 local terms energy: -239.498124 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -761.178548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.178548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.443733 (E_RNA) where: Base-Base interactions energy: -543.252 where: short stacking energy: -226.681 Base-Backbone interact. energy: 0.540 local terms energy: -221.731070 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -723.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.601582 (E_RNA) where: Base-Base interactions energy: -519.012 where: short stacking energy: -207.671 Base-Backbone interact. energy: 2.294 local terms energy: -211.883536 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -669.826081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.826081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.112305 (E_RNA) where: Base-Base interactions energy: -460.867 where: short stacking energy: -191.660 Base-Backbone interact. energy: -1.439 local terms energy: -208.806579 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -623.686531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.686531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.190382 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -172.791 Base-Backbone interact. energy: 0.953 local terms energy: -178.930289 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -610.511073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.427363 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.837 local terms energy: -194.888942 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -620.189311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.189311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.537166 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -173.625 Base-Backbone interact. energy: 0.563 local terms energy: -186.061213 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -850.238305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.238305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.573654 (E_RNA) where: Base-Base interactions energy: -602.480 where: short stacking energy: -250.694 Base-Backbone interact. energy: 1.069 local terms energy: -254.161797 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -850.175538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.175538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.767650 (E_RNA) where: Base-Base interactions energy: -606.208 where: short stacking energy: -241.470 Base-Backbone interact. energy: -1.519 local terms energy: -249.040784 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: 6.592 (S_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: 252 Temperature: 1.000000 Total energy: -809.278572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.278572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.026091 (E_RNA) where: Base-Base interactions energy: -554.668 where: short stacking energy: -230.089 Base-Backbone interact. energy: -1.319 local terms energy: -254.038511 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -791.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.736891 (E_RNA) where: Base-Base interactions energy: -548.828 where: short stacking energy: -232.927 Base-Backbone interact. energy: 3.027 local terms energy: -249.936334 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -77.583 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -768.144495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.144495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.162366 (E_RNA) where: Base-Base interactions energy: -542.526 where: short stacking energy: -214.320 Base-Backbone interact. energy: 0.035 local terms energy: -233.671229 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 8.018 (S_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: 252 Temperature: 1.150000 Total energy: -753.878382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.878382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.402913 (E_RNA) where: Base-Base interactions energy: -522.777 where: short stacking energy: -217.882 Base-Backbone interact. energy: -2.351 local terms energy: -235.274227 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 6.525 (S_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: -645.348335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.348335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.109568 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -182.758 Base-Backbone interact. energy: 0.505 local terms energy: -208.723840 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -632.962903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.962903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.588808 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -183.201 Base-Backbone interact. energy: 0.139 local terms energy: -191.102898 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -692.253486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.253486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.835255 (E_RNA) where: Base-Base interactions energy: -494.110 where: short stacking energy: -209.838 Base-Backbone interact. energy: 0.057 local terms energy: -200.782223 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -582.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775547 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.357 local terms energy: -182.180860 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -841.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.237076 (E_RNA) where: Base-Base interactions energy: -591.884 where: short stacking energy: -227.580 Base-Backbone interact. energy: -2.015 local terms energy: -253.337743 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -823.763502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.763502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.666578 (E_RNA) where: Base-Base interactions energy: -583.499 where: short stacking energy: -236.308 Base-Backbone interact. energy: -0.977 local terms energy: -247.191363 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -806.257808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.257808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.833622 (E_RNA) where: Base-Base interactions energy: -563.328 where: short stacking energy: -230.414 Base-Backbone interact. energy: -0.661 local terms energy: -242.845148 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -789.071495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.071495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.744726 (E_RNA) where: Base-Base interactions energy: -558.132 where: short stacking energy: -245.984 Base-Backbone interact. energy: 1.105 local terms energy: -240.717846 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. 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: -782.705712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.705712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.596067 (E_RNA) where: Base-Base interactions energy: -546.040 where: short stacking energy: -231.179 Base-Backbone interact. energy: -1.694 local terms energy: -239.862727 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 4.890 (S_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: 253 Temperature: 1.150000 Total energy: -766.283209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.283209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.191516 (E_RNA) where: Base-Base interactions energy: -537.677 where: short stacking energy: -234.124 Base-Backbone interact. energy: -0.964 local terms energy: -233.550103 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -676.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.903935 (E_RNA) where: Base-Base interactions energy: -456.148 where: short stacking energy: -198.406 Base-Backbone interact. energy: -0.625 local terms energy: -221.130503 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -693.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.999503 (E_RNA) where: Base-Base interactions energy: -481.887 where: short stacking energy: -196.953 Base-Backbone interact. energy: 0.657 local terms energy: -218.769485 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -657.000682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.000682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.319377 (E_RNA) where: Base-Base interactions energy: -457.105 where: short stacking energy: -194.197 Base-Backbone interact. energy: -0.898 local terms energy: -206.316417 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -627.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.716576 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.304 local terms energy: -199.496739 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -863.667460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.667460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.973638 (E_RNA) where: Base-Base interactions energy: -608.565 where: short stacking energy: -262.663 Base-Backbone interact. energy: 0.967 local terms energy: -261.375818 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -842.847242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.847242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.512466 (E_RNA) where: Base-Base interactions energy: -596.642 where: short stacking energy: -246.173 Base-Backbone interact. energy: -0.462 local terms energy: -251.408345 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -73.095 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -818.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.184944 (E_RNA) where: Base-Base interactions energy: -576.869 where: short stacking energy: -217.474 Base-Backbone interact. energy: 0.199 local terms energy: -242.514812 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -808.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.309508 (E_RNA) where: Base-Base interactions energy: -562.179 where: short stacking energy: -239.931 Base-Backbone interact. energy: -0.750 local terms energy: -249.380536 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -762.994837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.994837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.194754 (E_RNA) where: Base-Base interactions energy: -552.022 where: short stacking energy: -219.352 Base-Backbone interact. energy: 0.572 local terms energy: -219.744761 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 8.200 (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: 254 Temperature: 1.150000 Total energy: -751.742652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.977148 (E_RNA) where: Base-Base interactions energy: -524.391 where: short stacking energy: -224.209 Base-Backbone interact. energy: 1.659 local terms energy: -233.245098 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -698.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.500967 (E_RNA) where: Base-Base interactions energy: -497.319 where: short stacking energy: -203.983 Base-Backbone interact. energy: -1.524 local terms energy: -205.658079 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -661.213572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.213572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.990011 (E_RNA) where: Base-Base interactions energy: -455.050 where: short stacking energy: -180.896 Base-Backbone interact. energy: -1.556 local terms energy: -206.384058 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -612.951283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.951283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.754103 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -162.954 Base-Backbone interact. energy: -1.448 local terms energy: -199.255907 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -602.774327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784095 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -156.141 Base-Backbone interact. energy: 0.113 local terms energy: -189.102040 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -856.782457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.782457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.291032 (E_RNA) where: Base-Base interactions energy: -619.415 where: short stacking energy: -255.912 Base-Backbone interact. energy: 0.551 local terms energy: -243.427430 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -854.508849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.508849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.605911 (E_RNA) where: Base-Base interactions energy: -602.687 where: short stacking energy: -234.485 Base-Backbone interact. energy: -2.233 local terms energy: -254.685437 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -814.178985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.178985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.070842 (E_RNA) where: Base-Base interactions energy: -581.607 where: short stacking energy: -250.452 Base-Backbone interact. energy: 2.004 local terms energy: -235.467742 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -779.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.121931 (E_RNA) where: Base-Base interactions energy: -556.606 where: short stacking energy: -214.124 Base-Backbone interact. energy: 1.897 local terms energy: -231.413366 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -763.445118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.445118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.343567 (E_RNA) where: Base-Base interactions energy: -523.766 where: short stacking energy: -222.394 Base-Backbone interact. energy: -2.439 local terms energy: -242.138477 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -729.974876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.974876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.462660 (E_RNA) where: Base-Base interactions energy: -499.075 where: short stacking energy: -217.648 Base-Backbone interact. energy: -0.636 local terms energy: -234.751367 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -678.508589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.508589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.920557 (E_RNA) where: Base-Base interactions energy: -490.248 where: short stacking energy: -177.858 Base-Backbone interact. energy: 0.513 local terms energy: -194.185607 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -631.286461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.286461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.543965 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.221 local terms energy: -193.086942 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -628.221115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.221115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.664800 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -180.916 Base-Backbone interact. energy: -1.319 local terms energy: -190.574293 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -611.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.221585 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -167.034 Base-Backbone interact. energy: -2.190 local terms energy: -184.177321 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -873.757115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.757115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.305803 (E_RNA) where: Base-Base interactions energy: -612.417 where: short stacking energy: -252.101 Base-Backbone interact. energy: -1.213 local terms energy: -266.675869 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -850.232657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.232657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.280461 (E_RNA) where: Base-Base interactions energy: -597.167 where: short stacking energy: -241.495 Base-Backbone interact. energy: -0.163 local terms energy: -259.950989 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -816.326347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.326347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.969667 (E_RNA) where: Base-Base interactions energy: -580.825 where: short stacking energy: -231.908 Base-Backbone interact. energy: 3.167 local terms energy: -239.311948 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -776.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.176066 (E_RNA) where: Base-Base interactions energy: -555.980 where: short stacking energy: -212.261 Base-Backbone interact. energy: -0.899 local terms energy: -225.296556 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -767.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.237946 (E_RNA) where: Base-Base interactions energy: -531.520 where: short stacking energy: -212.473 Base-Backbone interact. energy: -3.534 local terms energy: -236.183943 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -721.600009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.600009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.265521 (E_RNA) where: Base-Base interactions energy: -511.677 where: short stacking energy: -213.720 Base-Backbone interact. energy: -1.387 local terms energy: -214.201913 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -658.745789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.745789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.207155 (E_RNA) where: Base-Base interactions energy: -457.040 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.944 local terms energy: -201.222939 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -706.942990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.942990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.877264 (E_RNA) where: Base-Base interactions energy: -499.461 where: short stacking energy: -201.121 Base-Backbone interact. energy: 0.450 local terms energy: -213.866203 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 5.934 (S_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: 256 Temperature: 1.300000 Total energy: -622.287293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.287293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.391415 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -163.983 Base-Backbone interact. energy: 3.278 local terms energy: -190.654701 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -602.150563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.472803 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -197.654 Base-Backbone interact. energy: 1.861 local terms energy: -162.610966 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -878.980931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.980931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.647584 (E_RNA) where: Base-Base interactions energy: -633.083 where: short stacking energy: -246.227 Base-Backbone interact. energy: 0.661 local terms energy: -252.225708 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: 5.667 (S_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: 257 Temperature: 0.950000 Total energy: -822.017167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.017167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.862553 (E_RNA) where: Base-Base interactions energy: -583.783 where: short stacking energy: -236.815 Base-Backbone interact. energy: 0.618 local terms energy: -239.697898 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -838.106407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.106407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.901048 (E_RNA) where: Base-Base interactions energy: -588.429 where: short stacking energy: -248.299 Base-Backbone interact. energy: -0.754 local terms energy: -255.717403 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. 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: -793.033576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.033576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.725141 (E_RNA) where: Base-Base interactions energy: -550.954 where: short stacking energy: -230.500 Base-Backbone interact. energy: 2.290 local terms energy: -251.061898 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -763.648806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.648806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.519326 (E_RNA) where: Base-Base interactions energy: -530.154 where: short stacking energy: -214.164 Base-Backbone interact. energy: -0.032 local terms energy: -238.333190 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -731.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.348928 (E_RNA) where: Base-Base interactions energy: -497.638 where: short stacking energy: -212.328 Base-Backbone interact. energy: -0.960 local terms energy: -237.751175 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -682.648767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.648767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.883618 (E_RNA) where: Base-Base interactions energy: -465.849 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.888 local terms energy: -217.146242 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -677.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.298858 (E_RNA) where: Base-Base interactions energy: -469.101 where: short stacking energy: -191.557 Base-Backbone interact. energy: -2.058 local terms energy: -210.140053 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -597.349768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100970 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -162.882 Base-Backbone interact. energy: 3.838 local terms energy: -212.157059 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -605.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493841 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.207 local terms energy: -186.975683 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -878.255195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.255195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.575210 (E_RNA) where: Base-Base interactions energy: -620.317 where: short stacking energy: -254.722 Base-Backbone interact. energy: -1.754 local terms energy: -262.505173 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -835.568910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.568910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.645992 (E_RNA) where: Base-Base interactions energy: -587.760 where: short stacking energy: -241.210 Base-Backbone interact. energy: -0.399 local terms energy: -248.486535 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -835.468960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.468960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.126823 (E_RNA) where: Base-Base interactions energy: -597.082 where: short stacking energy: -235.508 Base-Backbone interact. energy: -0.959 local terms energy: -244.086537 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -785.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.194712 (E_RNA) where: Base-Base interactions energy: -546.031 where: short stacking energy: -223.252 Base-Backbone interact. energy: -0.234 local terms energy: -245.930117 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -773.037139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.037139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.522886 (E_RNA) where: Base-Base interactions energy: -550.677 where: short stacking energy: -207.351 Base-Backbone interact. energy: -0.120 local terms energy: -227.725474 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -735.685098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.542730 (E_RNA) where: Base-Base interactions energy: -519.403 where: short stacking energy: -220.089 Base-Backbone interact. energy: -1.765 local terms energy: -219.374591 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -710.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.097396 (E_RNA) where: Base-Base interactions energy: -500.244 where: short stacking energy: -197.634 Base-Backbone interact. energy: -1.084 local terms energy: -213.769192 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -676.784962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.784962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.382834 (E_RNA) where: Base-Base interactions energy: -459.988 where: short stacking energy: -183.333 Base-Backbone interact. energy: -0.171 local terms energy: -217.223942 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -601.430596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194845 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -158.671 Base-Backbone interact. energy: -1.042 local terms energy: -183.256507 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -588.455881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458034 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -162.418 Base-Backbone interact. energy: -1.158 local terms energy: -189.925466 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -870.195009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.195009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.422277 (E_RNA) where: Base-Base interactions energy: -630.125 where: short stacking energy: -244.314 Base-Backbone interact. energy: -2.702 local terms energy: -243.595813 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -826.984662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.984662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.658541 (E_RNA) where: Base-Base interactions energy: -596.707 where: short stacking energy: -247.025 Base-Backbone interact. energy: -1.165 local terms energy: -229.786309 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -825.492658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.492658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.124515 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -248.666 Base-Backbone interact. energy: -0.340 local terms energy: -228.157976 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -789.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.292422 (E_RNA) where: Base-Base interactions energy: -556.265 where: short stacking energy: -214.806 Base-Backbone interact. energy: 2.468 local terms energy: -241.496112 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -763.210419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.210419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.841024 (E_RNA) where: Base-Base interactions energy: -539.404 where: short stacking energy: -224.316 Base-Backbone interact. energy: -2.870 local terms energy: -227.567501 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -759.670438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.670438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.314629 (E_RNA) where: Base-Base interactions energy: -532.377 where: short stacking energy: -221.799 Base-Backbone interact. energy: -0.635 local terms energy: -232.302346 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -705.869423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.869423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.754558 (E_RNA) where: Base-Base interactions energy: -484.374 where: short stacking energy: -188.733 Base-Backbone interact. energy: -1.287 local terms energy: -223.093173 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -645.446316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.446316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.255424 (E_RNA) where: Base-Base interactions energy: -458.219 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.872 local terms energy: -189.163921 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 2.809 (S_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: 259 Temperature: 1.300000 Total energy: -636.604684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.604684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.235498 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -168.815 Base-Backbone interact. energy: 0.537 local terms energy: -200.386100 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -561.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779156 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.457 local terms energy: -173.777668 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -875.464776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.464776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.662393 (E_RNA) where: Base-Base interactions energy: -606.358 where: short stacking energy: -247.954 Base-Backbone interact. energy: -5.213 local terms energy: -269.091133 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -831.925417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.925417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.382583 (E_RNA) where: Base-Base interactions energy: -580.075 where: short stacking energy: -244.404 Base-Backbone interact. energy: -1.580 local terms energy: -250.727136 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -813.966287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.966287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.311983 (E_RNA) where: Base-Base interactions energy: -594.891 where: short stacking energy: -236.504 Base-Backbone interact. energy: 1.628 local terms energy: -226.049728 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -790.875736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.875736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.011403 (E_RNA) where: Base-Base interactions energy: -557.056 where: short stacking energy: -222.753 Base-Backbone interact. energy: -0.355 local terms energy: -238.600959 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -774.861320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.861320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.256519 (E_RNA) where: Base-Base interactions energy: -548.237 where: short stacking energy: -219.436 Base-Backbone interact. energy: 6.006 local terms energy: -237.025782 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -60.659 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -732.664757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.664757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.653192 (E_RNA) where: Base-Base interactions energy: -514.608 where: short stacking energy: -220.472 Base-Backbone interact. energy: -2.077 local terms energy: -220.968279 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -706.602503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.602503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.368865 (E_RNA) where: Base-Base interactions energy: -507.286 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.632 local terms energy: -201.451055 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -639.092978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.092978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.108306 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.015 local terms energy: -195.991730 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -605.030981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015137 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -168.468 Base-Backbone interact. energy: 1.607 local terms energy: -201.817750 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -618.078534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.078534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.050915 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -181.248 Base-Backbone interact. energy: -1.157 local terms energy: -190.011917 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -863.708279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.708279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.350435 (E_RNA) where: Base-Base interactions energy: -604.855 where: short stacking energy: -248.472 Base-Backbone interact. energy: -0.770 local terms energy: -263.726386 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -74.998 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -833.803986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.803986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.236441 (E_RNA) where: Base-Base interactions energy: -585.347 where: short stacking energy: -232.707 Base-Backbone interact. energy: -1.429 local terms energy: -247.460325 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -824.636458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.636458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.839675 (E_RNA) where: Base-Base interactions energy: -579.879 where: short stacking energy: -228.777 Base-Backbone interact. energy: 1.261 local terms energy: -253.221354 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -772.511199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.511199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.647050 (E_RNA) where: Base-Base interactions energy: -548.554 where: short stacking energy: -226.234 Base-Backbone interact. energy: 0.623 local terms energy: -230.715575 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -760.882677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.882677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.991782 (E_RNA) where: Base-Base interactions energy: -544.870 where: short stacking energy: -223.514 Base-Backbone interact. energy: -1.872 local terms energy: -219.249772 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -731.113055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.113055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.481338 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -213.813 Base-Backbone interact. energy: -1.615 local terms energy: -217.922859 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -720.400200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.400200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.628275 (E_RNA) where: Base-Base interactions energy: -509.736 where: short stacking energy: -211.674 Base-Backbone interact. energy: -1.085 local terms energy: -215.807633 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -658.438610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.438610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.030135 (E_RNA) where: Base-Base interactions energy: -450.171 where: short stacking energy: -182.534 Base-Backbone interact. energy: -1.493 local terms energy: -207.365274 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -611.640493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455775 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -170.331 Base-Backbone interact. energy: -1.426 local terms energy: -205.015542 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -621.933682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.933682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.250145 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -184.604 Base-Backbone interact. energy: -0.336 local terms energy: -198.300323 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -880.549420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.938728 (E_RNA) where: Base-Base interactions energy: -620.924 where: short stacking energy: -255.876 Base-Backbone interact. energy: -0.445 local terms energy: -265.569064 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -833.854077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.854077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.229104 (E_RNA) where: Base-Base interactions energy: -594.775 where: short stacking energy: -234.672 Base-Backbone interact. energy: 0.118 local terms energy: -239.572453 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -814.554742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.554742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.020544 (E_RNA) where: Base-Base interactions energy: -569.511 where: short stacking energy: -235.607 Base-Backbone interact. energy: -2.823 local terms energy: -248.686312 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -72.697 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -772.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.619164 (E_RNA) where: Base-Base interactions energy: -544.295 where: short stacking energy: -216.171 Base-Backbone interact. energy: -1.372 local terms energy: -232.952138 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -774.713751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.713751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.258026 (E_RNA) where: Base-Base interactions energy: -552.012 where: short stacking energy: -228.830 Base-Backbone interact. energy: -2.753 local terms energy: -225.492432 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -63.954 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -767.635999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.635999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.546926 (E_RNA) where: Base-Base interactions energy: -528.662 where: short stacking energy: -226.598 Base-Backbone interact. energy: 1.064 local terms energy: -243.949749 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -684.139959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.139959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.919357 (E_RNA) where: Base-Base interactions energy: -481.025 where: short stacking energy: -189.374 Base-Backbone interact. energy: -1.597 local terms energy: -207.296577 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -660.622046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.622046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.780120 (E_RNA) where: Base-Base interactions energy: -454.649 where: short stacking energy: -196.113 Base-Backbone interact. energy: -1.526 local terms energy: -205.605922 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -654.605729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.605729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.832817 (E_RNA) where: Base-Base interactions energy: -459.893 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.682 local terms energy: -197.256965 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -629.886723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.886723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.235966 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -183.571 Base-Backbone interact. energy: 0.249 local terms energy: -185.572304 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -887.237748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.237748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.919181 (E_RNA) where: Base-Base interactions energy: -620.152 where: short stacking energy: -242.971 Base-Backbone interact. energy: -2.537 local terms energy: -271.230518 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -836.471171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.471171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.642358 (E_RNA) where: Base-Base interactions energy: -588.098 where: short stacking energy: -238.331 Base-Backbone interact. energy: -2.259 local terms energy: -252.284800 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -809.491284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.491284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.295943 (E_RNA) where: Base-Base interactions energy: -567.264 where: short stacking energy: -235.987 Base-Backbone interact. energy: -1.979 local terms energy: -241.052632 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -792.754505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.754505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.315944 (E_RNA) where: Base-Base interactions energy: -560.538 where: short stacking energy: -222.942 Base-Backbone interact. energy: -0.760 local terms energy: -237.017664 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. 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: -778.313581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.313581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.752970 (E_RNA) where: Base-Base interactions energy: -563.034 where: short stacking energy: -229.043 Base-Backbone interact. energy: -4.013 local terms energy: -215.706136 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -746.387783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.387783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.008301 (E_RNA) where: Base-Base interactions energy: -541.932 where: short stacking energy: -218.901 Base-Backbone interact. energy: -1.044 local terms energy: -207.032753 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -692.644562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.644562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.950590 (E_RNA) where: Base-Base interactions energy: -476.301 where: short stacking energy: -194.139 Base-Backbone interact. energy: -0.472 local terms energy: -218.177322 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -669.484431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.484431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.588962 (E_RNA) where: Base-Base interactions energy: -448.443 where: short stacking energy: -189.740 Base-Backbone interact. energy: -0.178 local terms energy: -221.967651 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -658.720368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.720368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.888312 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -177.779 Base-Backbone interact. energy: -0.534 local terms energy: -211.549617 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -632.376238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.376238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.613677 (E_RNA) where: Base-Base interactions energy: -449.275 where: short stacking energy: -181.273 Base-Backbone interact. energy: -0.417 local terms energy: -183.922306 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -881.086665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.086665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.839065 (E_RNA) where: Base-Base interactions energy: -637.873 where: short stacking energy: -240.270 Base-Backbone interact. energy: -1.063 local terms energy: -248.902100 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -849.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.427971 (E_RNA) where: Base-Base interactions energy: -604.347 where: short stacking energy: -244.119 Base-Backbone interact. energy: 0.274 local terms energy: -251.355626 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 5.962 (S_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: 264 Temperature: 1.000000 Total energy: -786.790949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.790949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.509048 (E_RNA) where: Base-Base interactions energy: -557.166 where: short stacking energy: -225.296 Base-Backbone interact. energy: -1.186 local terms energy: -229.157305 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -787.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.735452 (E_RNA) where: Base-Base interactions energy: -547.647 where: short stacking energy: -227.531 Base-Backbone interact. energy: -1.326 local terms energy: -244.762164 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -783.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.851226 (E_RNA) where: Base-Base interactions energy: -552.527 where: short stacking energy: -236.821 Base-Backbone interact. energy: -0.564 local terms energy: -235.760414 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -749.560267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.560267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.726749 (E_RNA) where: Base-Base interactions energy: -517.607 where: short stacking energy: -208.085 Base-Backbone interact. energy: -1.790 local terms energy: -232.329762 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -710.074602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.074602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.844075 (E_RNA) where: Base-Base interactions energy: -494.577 where: short stacking energy: -191.359 Base-Backbone interact. energy: -1.031 local terms energy: -218.235672 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -660.501357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.501357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.583639 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -185.302 Base-Backbone interact. energy: -0.025 local terms energy: -225.848159 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -620.392155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.392155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.672667 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -173.083 Base-Backbone interact. energy: -1.387 local terms energy: -190.273068 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -605.303833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318287 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -186.688 Base-Backbone interact. energy: -0.488 local terms energy: -185.750281 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -865.367683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.367683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.858222 (E_RNA) where: Base-Base interactions energy: -604.476 where: short stacking energy: -241.527 Base-Backbone interact. energy: -0.677 local terms energy: -265.705926 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -835.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.833362 (E_RNA) where: Base-Base interactions energy: -600.007 where: short stacking energy: -234.314 Base-Backbone interact. energy: 2.447 local terms energy: -243.272931 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -802.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.943399 (E_RNA) where: Base-Base interactions energy: -568.553 where: short stacking energy: -229.824 Base-Backbone interact. energy: 3.079 local terms energy: -238.469117 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -795.442453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.442453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.816976 (E_RNA) where: Base-Base interactions energy: -556.141 where: short stacking energy: -233.225 Base-Backbone interact. energy: -0.919 local terms energy: -242.756857 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -760.291572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.291572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.208347 (E_RNA) where: Base-Base interactions energy: -555.431 where: short stacking energy: -203.122 Base-Backbone interact. energy: -1.477 local terms energy: -210.300594 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -754.994894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.994894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.014994 (E_RNA) where: Base-Base interactions energy: -524.266 where: short stacking energy: -220.994 Base-Backbone interact. energy: -2.642 local terms energy: -230.106215 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -681.662689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.662689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.287449 (E_RNA) where: Base-Base interactions energy: -489.521 where: short stacking energy: -207.155 Base-Backbone interact. energy: -0.820 local terms energy: -196.946207 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -645.031731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.031731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.190942 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -168.092 Base-Backbone interact. energy: 1.370 local terms energy: -199.501972 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -637.325732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.325732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.084200 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.174 local terms energy: -192.982032 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -626.726198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.726198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.865164 (E_RNA) where: Base-Base interactions energy: -429.614 where: short stacking energy: -160.957 Base-Backbone interact. energy: -1.613 local terms energy: -196.638363 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -882.380805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.380805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.452435 (E_RNA) where: Base-Base interactions energy: -621.366 where: short stacking energy: -251.639 Base-Backbone interact. energy: -0.564 local terms energy: -267.522368 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -828.363414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.363414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.633950 (E_RNA) where: Base-Base interactions energy: -584.136 where: short stacking energy: -234.183 Base-Backbone interact. energy: 0.840 local terms energy: -250.337561 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -810.823244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.823244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.852814 (E_RNA) where: Base-Base interactions energy: -582.375 where: short stacking energy: -239.446 Base-Backbone interact. energy: -4.385 local terms energy: -229.092471 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -69.562 Dist. restrs. and SS energy: 5.030 (S_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: 266 Temperature: 1.050000 Total energy: -786.238037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.238037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.102553 (E_RNA) where: Base-Base interactions energy: -550.273 where: short stacking energy: -217.765 Base-Backbone interact. energy: -1.619 local terms energy: -235.210409 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -736.616686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.616686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.507302 (E_RNA) where: Base-Base interactions energy: -517.480 where: short stacking energy: -219.473 Base-Backbone interact. energy: 0.261 local terms energy: -220.288252 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -722.612943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.612943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.763683 (E_RNA) where: Base-Base interactions energy: -495.141 where: short stacking energy: -205.127 Base-Backbone interact. energy: -2.047 local terms energy: -230.576054 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -689.304493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.304493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.067901 (E_RNA) where: Base-Base interactions energy: -476.881 where: short stacking energy: -212.933 Base-Backbone interact. energy: 0.619 local terms energy: -215.805254 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -660.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.519315 (E_RNA) where: Base-Base interactions energy: -461.453 where: short stacking energy: -180.054 Base-Backbone interact. energy: 1.495 local terms energy: -203.560971 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -648.537776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.537776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.716985 (E_RNA) where: Base-Base interactions energy: -463.326 where: short stacking energy: -191.724 Base-Backbone interact. energy: -0.721 local terms energy: -185.669663 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -627.457975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.843294 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -184.675 Base-Backbone interact. energy: -1.411 local terms energy: -189.565541 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -877.239997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.239997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.803249 (E_RNA) where: Base-Base interactions energy: -623.278 where: short stacking energy: -241.846 Base-Backbone interact. energy: -1.308 local terms energy: -258.217704 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -837.926915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.926915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.071023 (E_RNA) where: Base-Base interactions energy: -602.454 where: short stacking energy: -249.200 Base-Backbone interact. energy: -1.357 local terms energy: -240.259469 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -801.655881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.655881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.125223 (E_RNA) where: Base-Base interactions energy: -566.667 where: short stacking energy: -226.756 Base-Backbone interact. energy: -0.162 local terms energy: -240.296092 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: 5.469 (S_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: 267 Temperature: 1.050000 Total energy: -773.750776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.750776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.533958 (E_RNA) where: Base-Base interactions energy: -561.867 where: short stacking energy: -221.754 Base-Backbone interact. energy: 6.266 local terms energy: -218.932687 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -752.166413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.166413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.258938 (E_RNA) where: Base-Base interactions energy: -510.938 where: short stacking energy: -217.862 Base-Backbone interact. energy: -0.218 local terms energy: -242.103579 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -697.376711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.376711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.142154 (E_RNA) where: Base-Base interactions energy: -476.661 where: short stacking energy: -187.566 Base-Backbone interact. energy: -0.621 local terms energy: -221.859717 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 1.765 (S_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: 267 Temperature: 1.200000 Total energy: -708.600962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.600962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.987650 (E_RNA) where: Base-Base interactions energy: -506.337 where: short stacking energy: -206.361 Base-Backbone interact. energy: -0.498 local terms energy: -206.152834 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -667.864576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.864576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.402410 (E_RNA) where: Base-Base interactions energy: -457.313 where: short stacking energy: -197.354 Base-Backbone interact. energy: 1.023 local terms energy: -213.112331 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -653.869151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.869151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.205044 (E_RNA) where: Base-Base interactions energy: -463.597 where: short stacking energy: -193.880 Base-Backbone interact. energy: 0.392 local terms energy: -192.000320 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -636.729218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.729218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.028418 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -190.367 Base-Backbone interact. energy: -2.047 local terms energy: -206.523812 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -855.915195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.915195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.608152 (E_RNA) where: Base-Base interactions energy: -609.422 where: short stacking energy: -242.139 Base-Backbone interact. energy: -0.966 local terms energy: -251.220634 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -836.877923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.042582 (E_RNA) where: Base-Base interactions energy: -588.767 where: short stacking energy: -239.782 Base-Backbone interact. energy: -1.069 local terms energy: -251.206746 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -807.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.615079 (E_RNA) where: Base-Base interactions energy: -576.321 where: short stacking energy: -237.427 Base-Backbone interact. energy: -1.869 local terms energy: -235.424704 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -766.314791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.314791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.218771 (E_RNA) where: Base-Base interactions energy: -534.319 where: short stacking energy: -219.829 Base-Backbone interact. energy: 2.273 local terms energy: -235.172864 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -728.599354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.599354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.706759 (E_RNA) where: Base-Base interactions energy: -506.502 where: short stacking energy: -210.967 Base-Backbone interact. energy: -0.956 local terms energy: -223.249105 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -706.577847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.577847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.306238 (E_RNA) where: Base-Base interactions energy: -491.077 where: short stacking energy: -203.094 Base-Backbone interact. energy: -1.286 local terms energy: -214.943029 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -705.040893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.040893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.554476 (E_RNA) where: Base-Base interactions energy: -496.599 where: short stacking energy: -199.108 Base-Backbone interact. energy: -0.624 local terms energy: -210.331765 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -633.415595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.415595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.635123 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.593 local terms energy: -191.087399 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -619.294416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.294416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.969687 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.159 local terms energy: -193.792944 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -609.234963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.110131 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -168.460 Base-Backbone interact. energy: -2.300 local terms energy: -201.616686 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -856.343602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.343602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.877460 (E_RNA) where: Base-Base interactions energy: -595.850 where: short stacking energy: -233.655 Base-Backbone interact. energy: -2.611 local terms energy: -263.416790 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -831.945593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.945593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.248507 (E_RNA) where: Base-Base interactions energy: -578.620 where: short stacking energy: -237.907 Base-Backbone interact. energy: -0.728 local terms energy: -258.899728 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -829.390003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.390003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.812156 (E_RNA) where: Base-Base interactions energy: -581.618 where: short stacking energy: -248.264 Base-Backbone interact. energy: -1.083 local terms energy: -252.111725 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -783.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.586412 (E_RNA) where: Base-Base interactions energy: -553.763 where: short stacking energy: -230.791 Base-Backbone interact. energy: 2.615 local terms energy: -234.438463 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -741.175628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.175628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.455209 (E_RNA) where: Base-Base interactions energy: -513.036 where: short stacking energy: -199.550 Base-Backbone interact. energy: 1.064 local terms energy: -231.483795 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -721.248977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.248977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.578350 (E_RNA) where: Base-Base interactions energy: -499.295 where: short stacking energy: -204.189 Base-Backbone interact. energy: -0.820 local terms energy: -221.463229 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -704.921900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.921900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.004377 (E_RNA) where: Base-Base interactions energy: -496.731 where: short stacking energy: -187.311 Base-Backbone interact. energy: 1.452 local terms energy: -213.726320 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -654.740248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.740248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.352975 (E_RNA) where: Base-Base interactions energy: -452.773 where: short stacking energy: -187.230 Base-Backbone interact. energy: -2.122 local terms energy: -200.457535 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -626.750379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.750379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.846936 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -172.738 Base-Backbone interact. energy: -1.742 local terms energy: -186.279952 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -596.899124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656046 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -154.665 Base-Backbone interact. energy: -1.066 local terms energy: -191.321137 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -845.529858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.529858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.908305 (E_RNA) where: Base-Base interactions energy: -587.308 where: short stacking energy: -252.062 Base-Backbone interact. energy: 0.152 local terms energy: -261.751854 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -851.398218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.398218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.184536 (E_RNA) where: Base-Base interactions energy: -611.297 where: short stacking energy: -249.357 Base-Backbone interact. energy: -1.748 local terms energy: -244.139884 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -822.651191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.651191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.848317 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -239.332 Base-Backbone interact. energy: 0.568 local terms energy: -262.643254 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -793.157463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.157463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.834252 (E_RNA) where: Base-Base interactions energy: -551.390 where: short stacking energy: -222.722 Base-Backbone interact. energy: -1.533 local terms energy: -240.911126 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -737.156889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.156889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.353988 (E_RNA) where: Base-Base interactions energy: -508.790 where: short stacking energy: -222.735 Base-Backbone interact. energy: -1.000 local terms energy: -229.564120 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -720.076372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.076372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.311165 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -217.882 Base-Backbone interact. energy: -2.693 local terms energy: -204.801569 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -703.642703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.642703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.043712 (E_RNA) where: Base-Base interactions energy: -494.208 where: short stacking energy: -196.310 Base-Backbone interact. energy: -0.843 local terms energy: -212.992917 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -668.998233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.998233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.249623 (E_RNA) where: Base-Base interactions energy: -465.011 where: short stacking energy: -189.029 Base-Backbone interact. energy: 1.026 local terms energy: -209.263949 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -593.422757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651731 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -161.061 Base-Backbone interact. energy: -1.176 local terms energy: -178.274067 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -601.891646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534122 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -171.649 Base-Backbone interact. energy: 0.429 local terms energy: -185.072751 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -856.229623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.229623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.942133 (E_RNA) where: Base-Base interactions energy: -607.971 where: short stacking energy: -252.069 Base-Backbone interact. energy: -1.206 local terms energy: -252.765457 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -853.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.194000 (E_RNA) where: Base-Base interactions energy: -597.352 where: short stacking energy: -244.623 Base-Backbone interact. energy: -0.656 local terms energy: -261.185772 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -823.994018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.994018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.117896 (E_RNA) where: Base-Base interactions energy: -572.781 where: short stacking energy: -238.897 Base-Backbone interact. energy: -1.292 local terms energy: -255.044571 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -775.147833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.147833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.179319 (E_RNA) where: Base-Base interactions energy: -547.603 where: short stacking energy: -217.767 Base-Backbone interact. energy: -0.452 local terms energy: -228.124031 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -734.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.470838 (E_RNA) where: Base-Base interactions energy: -492.169 where: short stacking energy: -194.645 Base-Backbone interact. energy: -0.103 local terms energy: -243.199233 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -736.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.633677 (E_RNA) where: Base-Base interactions energy: -522.759 where: short stacking energy: -211.040 Base-Backbone interact. energy: -0.636 local terms energy: -215.239170 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -688.723468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.723468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.287642 (E_RNA) where: Base-Base interactions energy: -477.531 where: short stacking energy: -189.096 Base-Backbone interact. energy: -0.338 local terms energy: -213.418800 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -630.974909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.974909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.228139 (E_RNA) where: Base-Base interactions energy: -446.792 where: short stacking energy: -176.489 Base-Backbone interact. energy: 0.307 local terms energy: -192.744132 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -637.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.556229 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.169 local terms energy: -191.328572 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -619.339413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.339413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.677223 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.816 local terms energy: -179.435011 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -859.614421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.614421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.582403 (E_RNA) where: Base-Base interactions energy: -591.451 where: short stacking energy: -247.498 Base-Backbone interact. energy: -1.771 local terms energy: -272.361093 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -824.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.202695 (E_RNA) where: Base-Base interactions energy: -583.019 where: short stacking energy: -246.822 Base-Backbone interact. energy: 3.369 local terms energy: -250.552803 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -831.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.069235 (E_RNA) where: Base-Base interactions energy: -587.465 where: short stacking energy: -238.501 Base-Backbone interact. energy: -2.677 local terms energy: -241.927245 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -57.668 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -781.930343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.930343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.299806 (E_RNA) where: Base-Base interactions energy: -550.580 where: short stacking energy: -225.347 Base-Backbone interact. energy: -1.689 local terms energy: -236.030133 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -749.006314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.006314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.875172 (E_RNA) where: Base-Base interactions energy: -521.044 where: short stacking energy: -242.250 Base-Backbone interact. energy: -0.145 local terms energy: -229.686620 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -716.642662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.642662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.394490 (E_RNA) where: Base-Base interactions energy: -515.403 where: short stacking energy: -205.827 Base-Backbone interact. energy: -0.363 local terms energy: -203.629105 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -661.020041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.020041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.016953 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -188.149 Base-Backbone interact. energy: -0.845 local terms energy: -205.064213 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 1.997 (S_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: 272 Temperature: 1.250000 Total energy: -612.199289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.794130 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -193.000 Base-Backbone interact. energy: 0.097 local terms energy: -182.805633 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -640.957419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.957419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.816297 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -177.705 Base-Backbone interact. energy: -1.623 local terms energy: -188.636709 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -614.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.253979 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -169.051 Base-Backbone interact. energy: -1.409 local terms energy: -184.015508 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -833.940959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.940959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.251923 (E_RNA) where: Base-Base interactions energy: -570.733 where: short stacking energy: -244.068 Base-Backbone interact. energy: -0.425 local terms energy: -268.094125 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -824.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.228132 (E_RNA) where: Base-Base interactions energy: -578.092 where: short stacking energy: -243.131 Base-Backbone interact. energy: -1.049 local terms energy: -246.087525 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -808.929545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.929545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.430544 (E_RNA) where: Base-Base interactions energy: -562.045 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.565 local terms energy: -251.820225 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -788.711126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.160432 (E_RNA) where: Base-Base interactions energy: -564.203 where: short stacking energy: -243.219 Base-Backbone interact. energy: -0.554 local terms energy: -229.404125 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -740.267457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.267457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.480661 (E_RNA) where: Base-Base interactions energy: -510.142 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.950 local terms energy: -230.388413 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -733.093526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.093526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.121431 (E_RNA) where: Base-Base interactions energy: -519.748 where: short stacking energy: -220.771 Base-Backbone interact. energy: 1.510 local terms energy: -218.883035 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -657.693197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.693197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.483309 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -180.194 Base-Backbone interact. energy: 3.244 local terms energy: -208.933835 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -640.399809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.399809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.609614 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -199.850 Base-Backbone interact. energy: -0.831 local terms energy: -195.604854 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -580.623393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937926 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.705 local terms energy: -178.418964 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -608.737138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.100506 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -172.295 Base-Backbone interact. energy: 0.767 local terms energy: -195.031450 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -824.118415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.118415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.107519 (E_RNA) where: Base-Base interactions energy: -576.626 where: short stacking energy: -236.492 Base-Backbone interact. energy: -1.858 local terms energy: -246.623715 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -842.838317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.838317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.810623 (E_RNA) where: Base-Base interactions energy: -590.943 where: short stacking energy: -240.889 Base-Backbone interact. energy: -2.454 local terms energy: -255.413944 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -831.270715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.270715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.925829 (E_RNA) where: Base-Base interactions energy: -581.012 where: short stacking energy: -225.562 Base-Backbone interact. energy: 4.328 local terms energy: -259.241716 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -797.573729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.573729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.106055 (E_RNA) where: Base-Base interactions energy: -552.274 where: short stacking energy: -238.619 Base-Backbone interact. energy: -0.687 local terms energy: -250.145522 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -755.503096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.503096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.797800 (E_RNA) where: Base-Base interactions energy: -531.446 where: short stacking energy: -223.433 Base-Backbone interact. energy: 0.210 local terms energy: -225.561638 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 1.295 (S_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: 274 Temperature: 1.150000 Total energy: -734.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.714927 (E_RNA) where: Base-Base interactions energy: -526.744 where: short stacking energy: -210.893 Base-Backbone interact. energy: -1.356 local terms energy: -211.614824 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -653.246716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.246716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.740675 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -176.600 Base-Backbone interact. energy: -1.106 local terms energy: -208.199805 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -642.445911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.445911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.211718 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.423 local terms energy: -205.855440 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -629.032793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.032793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.787144 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -177.560 Base-Backbone interact. energy: 0.158 local terms energy: -189.737068 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -608.826074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753171 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -164.591 Base-Backbone interact. energy: 0.138 local terms energy: -184.648149 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -824.489277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.489277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.282260 (E_RNA) where: Base-Base interactions energy: -583.016 where: short stacking energy: -232.952 Base-Backbone interact. energy: -0.698 local terms energy: -241.568801 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -822.113978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.113978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.618572 (E_RNA) where: Base-Base interactions energy: -576.659 where: short stacking energy: -239.034 Base-Backbone interact. energy: -0.513 local terms energy: -251.446377 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -793.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.727313 (E_RNA) where: Base-Base interactions energy: -571.815 where: short stacking energy: -233.341 Base-Backbone interact. energy: 2.599 local terms energy: -229.511272 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -779.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.417223 (E_RNA) where: Base-Base interactions energy: -542.477 where: short stacking energy: -244.035 Base-Backbone interact. energy: -2.491 local terms energy: -240.449805 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -774.798572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.798572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.449381 (E_RNA) where: Base-Base interactions energy: -530.224 where: short stacking energy: -225.859 Base-Backbone interact. energy: -3.600 local terms energy: -241.625457 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -738.157129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.157129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.849461 (E_RNA) where: Base-Base interactions energy: -522.721 where: short stacking energy: -214.389 Base-Backbone interact. energy: -1.648 local terms energy: -218.481169 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -644.843109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.843109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.264854 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.191 local terms energy: -200.467414 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -657.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.643418 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -175.434 Base-Backbone interact. energy: -1.438 local terms energy: -217.016251 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -607.002511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.002511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851006 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -177.669 Base-Backbone interact. energy: -0.238 local terms energy: -194.741295 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -591.011055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439897 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -174.964 Base-Backbone interact. energy: -1.161 local terms energy: -168.514297 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -828.738290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.738290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.419720 (E_RNA) where: Base-Base interactions energy: -571.953 where: short stacking energy: -227.420 Base-Backbone interact. energy: -0.653 local terms energy: -256.813959 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -834.105042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.105042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.921248 (E_RNA) where: Base-Base interactions energy: -585.849 where: short stacking energy: -247.955 Base-Backbone interact. energy: 2.044 local terms energy: -255.116795 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -74.140 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -791.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.871319 (E_RNA) where: Base-Base interactions energy: -562.270 where: short stacking energy: -228.076 Base-Backbone interact. energy: -0.316 local terms energy: -235.285109 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -783.057695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.057695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.887176 (E_RNA) where: Base-Base interactions energy: -550.864 where: short stacking energy: -223.396 Base-Backbone interact. energy: -1.858 local terms energy: -236.165569 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -776.214097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.214097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.503889 (E_RNA) where: Base-Base interactions energy: -533.870 where: short stacking energy: -225.404 Base-Backbone interact. energy: -1.408 local terms energy: -242.225792 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -737.655463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.655463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.802550 (E_RNA) where: Base-Base interactions energy: -519.980 where: short stacking energy: -200.609 Base-Backbone interact. energy: -0.854 local terms energy: -222.968437 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -665.374909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.374909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.889673 (E_RNA) where: Base-Base interactions energy: -462.406 where: short stacking energy: -188.488 Base-Backbone interact. energy: 0.721 local terms energy: -205.204918 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -658.172197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.172197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.898226 (E_RNA) where: Base-Base interactions energy: -459.980 where: short stacking energy: -190.332 Base-Backbone interact. energy: -1.684 local terms energy: -197.234570 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -644.439326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.632030 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -171.499 Base-Backbone interact. energy: -1.993 local terms energy: -205.263043 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -613.275486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.275486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.498224 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -180.463 Base-Backbone interact. energy: -1.483 local terms energy: -166.158332 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 2.223 (S_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: 277 Temperature: 0.900000 Total energy: -835.843182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.843182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.410182 (E_RNA) where: Base-Base interactions energy: -583.641 where: short stacking energy: -242.828 Base-Backbone interact. energy: -1.753 local terms energy: -251.015492 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -811.628838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.628838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.766997 (E_RNA) where: Base-Base interactions energy: -565.047 where: short stacking energy: -244.332 Base-Backbone interact. energy: -0.460 local terms energy: -251.259722 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -823.278520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.278520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.751388 (E_RNA) where: Base-Base interactions energy: -582.818 where: short stacking energy: -236.196 Base-Backbone interact. energy: -0.997 local terms energy: -244.937092 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -824.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.302620 (E_RNA) where: Base-Base interactions energy: -573.359 where: short stacking energy: -235.782 Base-Backbone interact. energy: -1.022 local terms energy: -254.921202 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -765.190286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.190286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.076589 (E_RNA) where: Base-Base interactions energy: -532.671 where: short stacking energy: -222.223 Base-Backbone interact. energy: -0.953 local terms energy: -234.452901 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 2.886 (S_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: 277 Temperature: 1.150000 Total energy: -736.334455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.334455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.700042 (E_RNA) where: Base-Base interactions energy: -519.919 where: short stacking energy: -214.555 Base-Backbone interact. energy: -1.619 local terms energy: -220.162523 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -654.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.480598 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -185.427 Base-Backbone interact. energy: -1.034 local terms energy: -194.405454 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -686.571851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.571851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.702165 (E_RNA) where: Base-Base interactions energy: -476.242 where: short stacking energy: -199.364 Base-Backbone interact. energy: 0.125 local terms energy: -211.585584 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -649.488325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.488325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.668175 (E_RNA) where: Base-Base interactions energy: -470.441 where: short stacking energy: -180.231 Base-Backbone interact. energy: -3.362 local terms energy: -184.864921 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -601.556001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206938 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -180.062 Base-Backbone interact. energy: -2.054 local terms energy: -166.823050 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -841.989676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.989676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.716255 (E_RNA) where: Base-Base interactions energy: -594.586 where: short stacking energy: -253.591 Base-Backbone interact. energy: -0.807 local terms energy: -252.323595 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 5.727 (S_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: 278 Temperature: 0.950000 Total energy: -834.682969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.682969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.289666 (E_RNA) where: Base-Base interactions energy: -565.113 where: short stacking energy: -238.437 Base-Backbone interact. energy: -1.021 local terms energy: -269.155252 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -823.512699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.512699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.808916 (E_RNA) where: Base-Base interactions energy: -587.789 where: short stacking energy: -246.513 Base-Backbone interact. energy: -1.500 local terms energy: -240.520472 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -794.767019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.767019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.245566 (E_RNA) where: Base-Base interactions energy: -547.583 where: short stacking energy: -239.644 Base-Backbone interact. energy: -2.095 local terms energy: -249.567312 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -776.770004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.770004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.833377 (E_RNA) where: Base-Base interactions energy: -548.179 where: short stacking energy: -224.188 Base-Backbone interact. energy: -1.867 local terms energy: -232.787004 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -743.827105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.827105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.027652 (E_RNA) where: Base-Base interactions energy: -522.606 where: short stacking energy: -206.883 Base-Backbone interact. energy: -0.174 local terms energy: -226.247092 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -682.488096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.488096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.481865 (E_RNA) where: Base-Base interactions energy: -450.652 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.168 local terms energy: -232.661543 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -634.914723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.914723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.397963 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.563 local terms energy: -197.565100 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -622.508560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.508560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.405970 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.519 local terms energy: -200.567881 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -643.505586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.505586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.467359 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -177.104 Base-Backbone interact. energy: -1.161 local terms energy: -194.369449 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -858.418057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.418057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.036868 (E_RNA) where: Base-Base interactions energy: -595.587 where: short stacking energy: -252.846 Base-Backbone interact. energy: 0.520 local terms energy: -268.970358 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -828.944253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.944253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.846468 (E_RNA) where: Base-Base interactions energy: -589.338 where: short stacking energy: -242.631 Base-Backbone interact. energy: -1.206 local terms energy: -246.302598 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -69.721 Dist. restrs. and SS energy: 7.902 (S_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: 279 Temperature: 1.000000 Total energy: -808.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.225094 (E_RNA) where: Base-Base interactions energy: -567.473 where: short stacking energy: -223.158 Base-Backbone interact. energy: -2.963 local terms energy: -238.789259 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -796.509851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.509851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.667289 (E_RNA) where: Base-Base interactions energy: -562.999 where: short stacking energy: -217.352 Base-Backbone interact. energy: -3.066 local terms energy: -235.602752 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -757.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.416243 (E_RNA) where: Base-Base interactions energy: -528.214 where: short stacking energy: -217.968 Base-Backbone interact. energy: -0.388 local terms energy: -234.814700 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -745.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.492971 (E_RNA) where: Base-Base interactions energy: -517.224 where: short stacking energy: -210.892 Base-Backbone interact. energy: -1.261 local terms energy: -232.007915 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -675.562536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.562536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.757424 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -196.006 Base-Backbone interact. energy: -0.895 local terms energy: -226.366926 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -654.908066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.908066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.969427 (E_RNA) where: Base-Base interactions energy: -459.076 where: short stacking energy: -172.794 Base-Backbone interact. energy: -1.984 local terms energy: -194.909583 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -614.719177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.719177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.567105 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -169.659 Base-Backbone interact. energy: -1.993 local terms energy: -193.005374 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -656.289886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.289886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.025733 (E_RNA) where: Base-Base interactions energy: -457.630 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.310 local terms energy: -202.085246 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -843.783913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.783913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.057800 (E_RNA) where: Base-Base interactions energy: -603.180 where: short stacking energy: -234.602 Base-Backbone interact. energy: -2.431 local terms energy: -244.447199 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -831.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.264465 (E_RNA) where: Base-Base interactions energy: -573.050 where: short stacking energy: -235.117 Base-Backbone interact. energy: -0.416 local terms energy: -262.798614 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -812.990874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.990874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.367442 (E_RNA) where: Base-Base interactions energy: -556.902 where: short stacking energy: -230.592 Base-Backbone interact. energy: -1.116 local terms energy: -255.349484 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -800.791250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.791250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.592545 (E_RNA) where: Base-Base interactions energy: -565.616 where: short stacking energy: -224.090 Base-Backbone interact. energy: 0.180 local terms energy: -239.156536 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -750.460359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.460359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.371418 (E_RNA) where: Base-Base interactions energy: -534.680 where: short stacking energy: -195.368 Base-Backbone interact. energy: -0.078 local terms energy: -221.613668 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -722.660455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.660455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.630402 (E_RNA) where: Base-Base interactions energy: -518.550 where: short stacking energy: -203.971 Base-Backbone interact. energy: -1.376 local terms energy: -208.704377 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -686.744107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.744107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.134632 (E_RNA) where: Base-Base interactions energy: -471.703 where: short stacking energy: -193.155 Base-Backbone interact. energy: -0.787 local terms energy: -215.644879 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -618.034822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.034822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.111730 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -159.363 Base-Backbone interact. energy: -1.522 local terms energy: -188.226326 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -630.737865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.105357 (E_RNA) where: Base-Base interactions energy: -451.437 where: short stacking energy: -174.865 Base-Backbone interact. energy: -1.575 local terms energy: -182.092947 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -590.018079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.275459 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -162.055 Base-Backbone interact. energy: 0.605 local terms energy: -198.241411 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -857.295976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.295976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.755788 (E_RNA) where: Base-Base interactions energy: -587.853 where: short stacking energy: -240.761 Base-Backbone interact. energy: -2.032 local terms energy: -272.870976 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -824.665359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.665359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.394302 (E_RNA) where: Base-Base interactions energy: -568.961 where: short stacking energy: -236.055 Base-Backbone interact. energy: -1.737 local terms energy: -258.696940 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -801.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.094004 (E_RNA) where: Base-Base interactions energy: -568.478 where: short stacking energy: -219.990 Base-Backbone interact. energy: -0.716 local terms energy: -232.900356 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -799.795016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.795016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.180537 (E_RNA) where: Base-Base interactions energy: -568.289 where: short stacking energy: -224.464 Base-Backbone interact. energy: -1.298 local terms energy: -235.593119 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -771.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.051533 (E_RNA) where: Base-Base interactions energy: -551.761 where: short stacking energy: -235.838 Base-Backbone interact. energy: 0.828 local terms energy: -225.119131 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -711.200849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.200849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.243932 (E_RNA) where: Base-Base interactions energy: -484.247 where: short stacking energy: -200.862 Base-Backbone interact. energy: -0.494 local terms energy: -227.502103 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -54.755 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -699.556379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.556379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.503376 (E_RNA) where: Base-Base interactions energy: -494.336 where: short stacking energy: -209.767 Base-Backbone interact. energy: -2.770 local terms energy: -212.397127 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -651.403410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.403410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.415281 (E_RNA) where: Base-Base interactions energy: -461.241 where: short stacking energy: -181.348 Base-Backbone interact. energy: 7.875 local terms energy: -204.048678 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -628.100448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.100448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.248899 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -182.765 Base-Backbone interact. energy: -0.497 local terms energy: -192.930438 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -597.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207690 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -167.396 Base-Backbone interact. energy: -1.369 local terms energy: -177.212005 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -866.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.371063 (E_RNA) where: Base-Base interactions energy: -612.880 where: short stacking energy: -248.903 Base-Backbone interact. energy: 1.034 local terms energy: -260.524121 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -845.919381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.919381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.485610 (E_RNA) where: Base-Base interactions energy: -589.268 where: short stacking energy: -243.926 Base-Backbone interact. energy: -0.476 local terms energy: -261.741632 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: 5.566 (S_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: 282 Temperature: 1.000000 Total energy: -783.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.526754 (E_RNA) where: Base-Base interactions energy: -550.291 where: short stacking energy: -218.152 Base-Backbone interact. energy: -0.457 local terms energy: -233.779124 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -803.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.587343 (E_RNA) where: Base-Base interactions energy: -570.287 where: short stacking energy: -232.301 Base-Backbone interact. energy: -0.910 local terms energy: -237.389813 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -767.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.368909 (E_RNA) where: Base-Base interactions energy: -536.245 where: short stacking energy: -228.848 Base-Backbone interact. energy: -2.139 local terms energy: -232.984551 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -700.563259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.563259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.409405 (E_RNA) where: Base-Base interactions energy: -491.617 where: short stacking energy: -207.267 Base-Backbone interact. energy: 0.025 local terms energy: -209.817140 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -692.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.585272 (E_RNA) where: Base-Base interactions energy: -483.495 where: short stacking energy: -179.665 Base-Backbone interact. energy: -1.285 local terms energy: -213.804884 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -663.023288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.021911 (E_RNA) where: Base-Base interactions energy: -458.264 where: short stacking energy: -181.773 Base-Backbone interact. energy: -2.334 local terms energy: -209.424489 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 6.999 (S_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: 282 Temperature: 1.300000 Total energy: -641.670263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.670263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.639473 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -169.797 Base-Backbone interact. energy: 0.207 local terms energy: -203.260570 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -604.600573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241449 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -175.974 Base-Backbone interact. energy: 3.048 local terms energy: -178.357270 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -865.393209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.393209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.708619 (E_RNA) where: Base-Base interactions energy: -615.623 where: short stacking energy: -241.859 Base-Backbone interact. energy: -1.485 local terms energy: -254.601240 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -842.726012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.726012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.002417 (E_RNA) where: Base-Base interactions energy: -588.239 where: short stacking energy: -241.398 Base-Backbone interact. energy: 2.717 local terms energy: -257.480534 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -816.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.766893 (E_RNA) where: Base-Base interactions energy: -565.239 where: short stacking energy: -242.630 Base-Backbone interact. energy: -1.327 local terms energy: -255.201761 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -808.287577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.138803 (E_RNA) where: Base-Base interactions energy: -570.521 where: short stacking energy: -233.056 Base-Backbone interact. energy: -2.611 local terms energy: -241.006479 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -785.944988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.944988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.520869 (E_RNA) where: Base-Base interactions energy: -556.546 where: short stacking energy: -221.114 Base-Backbone interact. energy: -1.441 local terms energy: -233.533771 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -719.877381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.877381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.730272 (E_RNA) where: Base-Base interactions energy: -500.636 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.884 local terms energy: -224.210365 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -674.585753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.585753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.904991 (E_RNA) where: Base-Base interactions energy: -478.023 where: short stacking energy: -195.144 Base-Backbone interact. energy: -1.800 local terms energy: -195.081887 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -648.305881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.472652 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -181.748 Base-Backbone interact. energy: -1.742 local terms energy: -205.874333 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -644.720823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.720823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.287128 (E_RNA) where: Base-Base interactions energy: -472.274 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.812 local terms energy: -175.201108 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 3.566 (S_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: 283 Temperature: 1.350000 Total energy: -607.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939441 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.902 local terms energy: -187.332083 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -868.620766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.620766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.435083 (E_RNA) where: Base-Base interactions energy: -601.046 where: short stacking energy: -247.735 Base-Backbone interact. energy: -0.315 local terms energy: -273.073995 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -820.359911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.359911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.931538 (E_RNA) where: Base-Base interactions energy: -573.364 where: short stacking energy: -218.558 Base-Backbone interact. energy: -2.342 local terms energy: -246.226232 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -811.391484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.391484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.964014 (E_RNA) where: Base-Base interactions energy: -562.366 where: short stacking energy: -233.930 Base-Backbone interact. energy: -1.058 local terms energy: -252.539992 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -785.797967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.797967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.303302 (E_RNA) where: Base-Base interactions energy: -552.470 where: short stacking energy: -210.368 Base-Backbone interact. energy: -1.283 local terms energy: -236.550604 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -791.808649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.808649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.478622 (E_RNA) where: Base-Base interactions energy: -550.446 where: short stacking energy: -219.205 Base-Backbone interact. energy: -1.967 local terms energy: -245.066203 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -713.138288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.138288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.358693 (E_RNA) where: Base-Base interactions energy: -495.530 where: short stacking energy: -195.972 Base-Backbone interact. energy: -1.232 local terms energy: -221.595726 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -717.960555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.960555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.033402 (E_RNA) where: Base-Base interactions energy: -500.024 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.319 local terms energy: -218.689923 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -709.580486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.580486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526772 (E_RNA) where: Base-Base interactions energy: -502.275 where: short stacking energy: -211.000 Base-Backbone interact. energy: -1.632 local terms energy: -206.619367 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -648.450359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.450359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.430174 (E_RNA) where: Base-Base interactions energy: -469.350 where: short stacking energy: -186.864 Base-Backbone interact. energy: -2.101 local terms energy: -179.979445 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -634.294956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.294956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.740848 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.501 local terms energy: -198.367857 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -864.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.198730 (E_RNA) where: Base-Base interactions energy: -609.780 where: short stacking energy: -247.583 Base-Backbone interact. energy: -0.978 local terms energy: -259.440267 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: 5.407 (S_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: 285 Temperature: 0.950000 Total energy: -845.583891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.583891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.865429 (E_RNA) where: Base-Base interactions energy: -600.770 where: short stacking energy: -242.590 Base-Backbone interact. energy: -1.401 local terms energy: -243.693649 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -807.166950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.166950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.360320 (E_RNA) where: Base-Base interactions energy: -569.158 where: short stacking energy: -252.570 Base-Backbone interact. energy: -1.870 local terms energy: -241.332132 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -794.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.742750 (E_RNA) where: Base-Base interactions energy: -543.113 where: short stacking energy: -223.077 Base-Backbone interact. energy: -0.622 local terms energy: -256.007469 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -748.419194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.419194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.692087 (E_RNA) where: Base-Base interactions energy: -519.618 where: short stacking energy: -211.420 Base-Backbone interact. energy: -0.684 local terms energy: -232.390423 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -728.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.104104 (E_RNA) where: Base-Base interactions energy: -518.460 where: short stacking energy: -208.430 Base-Backbone interact. energy: -0.990 local terms energy: -215.653631 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -682.320607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.320607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.524611 (E_RNA) where: Base-Base interactions energy: -474.379 where: short stacking energy: -205.860 Base-Backbone interact. energy: -0.881 local terms energy: -208.264235 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -661.293260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.293260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.692928 (E_RNA) where: Base-Base interactions energy: -467.388 where: short stacking energy: -193.111 Base-Backbone interact. energy: 0.179 local terms energy: -195.484118 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -648.190388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.190388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.677959 (E_RNA) where: Base-Base interactions energy: -474.483 where: short stacking energy: -186.293 Base-Backbone interact. energy: -1.178 local terms energy: -177.016724 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -634.621237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.236353 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -174.018 Base-Backbone interact. energy: 1.338 local terms energy: -192.049852 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -884.972395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.972395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.822187 (E_RNA) where: Base-Base interactions energy: -627.999 where: short stacking energy: -247.528 Base-Backbone interact. energy: -1.352 local terms energy: -261.471607 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -835.074609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.074609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.857578 (E_RNA) where: Base-Base interactions energy: -587.983 where: short stacking energy: -228.860 Base-Backbone interact. energy: -0.050 local terms energy: -247.824479 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -789.275727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.275727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.891995 (E_RNA) where: Base-Base interactions energy: -558.488 where: short stacking energy: -220.616 Base-Backbone interact. energy: -0.614 local terms energy: -235.790109 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -808.713651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.742736 (E_RNA) where: Base-Base interactions energy: -562.362 where: short stacking energy: -223.204 Base-Backbone interact. energy: -1.553 local terms energy: -249.827840 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -719.692746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.692746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.220196 (E_RNA) where: Base-Base interactions energy: -505.254 where: short stacking energy: -210.866 Base-Backbone interact. energy: 0.280 local terms energy: -221.246019 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -742.433210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.433210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.427980 (E_RNA) where: Base-Base interactions energy: -531.056 where: short stacking energy: -220.572 Base-Backbone interact. energy: 0.289 local terms energy: -217.660641 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 5.995 (S_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: 286 Temperature: 1.200000 Total energy: -662.814043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.814043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.376983 (E_RNA) where: Base-Base interactions energy: -456.830 where: short stacking energy: -193.905 Base-Backbone interact. energy: -0.780 local terms energy: -205.767061 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -653.984012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.984012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.697500 (E_RNA) where: Base-Base interactions energy: -454.036 where: short stacking energy: -182.002 Base-Backbone interact. energy: -0.517 local terms energy: -200.144780 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -659.328576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.328576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.459421 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -168.824 Base-Backbone interact. energy: -1.887 local terms energy: -208.294765 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -607.581799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496549 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -191.817 Base-Backbone interact. energy: -1.028 local terms energy: -196.037147 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -868.505751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.505751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.212393 (E_RNA) where: Base-Base interactions energy: -607.207 where: short stacking energy: -242.720 Base-Backbone interact. energy: -1.219 local terms energy: -265.786654 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -815.570147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.570147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.698706 (E_RNA) where: Base-Base interactions energy: -568.595 where: short stacking energy: -223.109 Base-Backbone interact. energy: -1.075 local terms energy: -247.028612 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -780.633674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.633674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.733184 (E_RNA) where: Base-Base interactions energy: -552.074 where: short stacking energy: -229.767 Base-Backbone interact. energy: 1.712 local terms energy: -235.371996 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -793.145658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.145658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.369672 (E_RNA) where: Base-Base interactions energy: -552.439 where: short stacking energy: -223.626 Base-Backbone interact. energy: -1.765 local terms energy: -244.166221 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -753.792326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.792326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.017467 (E_RNA) where: Base-Base interactions energy: -516.915 where: short stacking energy: -219.684 Base-Backbone interact. energy: -2.177 local terms energy: -239.925619 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -759.414750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.414750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.971953 (E_RNA) where: Base-Base interactions energy: -545.493 where: short stacking energy: -216.572 Base-Backbone interact. energy: -0.622 local terms energy: -219.857712 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -640.275123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.275123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.772670 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -169.726 Base-Backbone interact. energy: -1.196 local terms energy: -210.444412 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -686.918260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.918260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.259445 (E_RNA) where: Base-Base interactions energy: -479.378 where: short stacking energy: -190.865 Base-Backbone interact. energy: -2.186 local terms energy: -209.695182 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -682.659149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.659149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.706126 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -200.762 Base-Backbone interact. energy: -1.440 local terms energy: -211.725525 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -635.052298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.052298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.311959 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -188.963 Base-Backbone interact. energy: 0.983 local terms energy: -204.573343 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -865.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.044683 (E_RNA) where: Base-Base interactions energy: -610.576 where: short stacking energy: -249.138 Base-Backbone interact. energy: 0.991 local terms energy: -261.460012 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -827.027580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.027580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.751732 (E_RNA) where: Base-Base interactions energy: -583.093 where: short stacking energy: -234.106 Base-Backbone interact. energy: 0.006 local terms energy: -244.664725 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -810.890042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.890042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.480951 (E_RNA) where: Base-Base interactions energy: -559.347 where: short stacking energy: -238.862 Base-Backbone interact. energy: 0.241 local terms energy: -257.375189 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -773.462769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.462769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.191923 (E_RNA) where: Base-Base interactions energy: -532.996 where: short stacking energy: -218.475 Base-Backbone interact. energy: -0.626 local terms energy: -244.569781 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -756.887955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.887955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.718419 (E_RNA) where: Base-Base interactions energy: -519.991 where: short stacking energy: -232.175 Base-Backbone interact. energy: -1.243 local terms energy: -242.484160 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -743.642496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.401235 (E_RNA) where: Base-Base interactions energy: -509.642 where: short stacking energy: -206.681 Base-Backbone interact. energy: -2.077 local terms energy: -239.682212 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -665.740964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.740964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.816310 (E_RNA) where: Base-Base interactions energy: -463.284 where: short stacking energy: -182.146 Base-Backbone interact. energy: -1.292 local terms energy: -203.240198 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -639.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.069798 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -172.623 Base-Backbone interact. energy: -3.021 local terms energy: -210.797534 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -627.426395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.426395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.566390 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -177.073 Base-Backbone interact. energy: -0.990 local terms energy: -191.438144 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -599.030708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581915 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -176.293 Base-Backbone interact. energy: 1.238 local terms energy: -177.226806 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -870.877043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.877043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.384683 (E_RNA) where: Base-Base interactions energy: -612.094 where: short stacking energy: -242.054 Base-Backbone interact. energy: -1.715 local terms energy: -262.575184 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -818.219230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.219230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.009237 (E_RNA) where: Base-Base interactions energy: -575.643 where: short stacking energy: -244.708 Base-Backbone interact. energy: -0.747 local terms energy: -246.619339 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -811.807079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.807079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.699303 (E_RNA) where: Base-Base interactions energy: -576.250 where: short stacking energy: -222.914 Base-Backbone interact. energy: -0.335 local terms energy: -236.114118 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -787.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.638814 (E_RNA) where: Base-Base interactions energy: -554.927 where: short stacking energy: -234.362 Base-Backbone interact. energy: -0.234 local terms energy: -236.477812 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 3.991 (S_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: 289 Temperature: 1.100000 Total energy: -724.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.570445 (E_RNA) where: Base-Base interactions energy: -495.002 where: short stacking energy: -199.472 Base-Backbone interact. energy: -1.094 local terms energy: -233.474542 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -698.689804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.689804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.983116 (E_RNA) where: Base-Base interactions energy: -499.298 where: short stacking energy: -206.927 Base-Backbone interact. energy: 0.246 local terms energy: -205.930647 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -688.392408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.392408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.134643 (E_RNA) where: Base-Base interactions energy: -477.577 where: short stacking energy: -190.260 Base-Backbone interact. energy: -1.545 local terms energy: -213.013364 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -635.833538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.833538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.390026 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -182.523 Base-Backbone interact. energy: -0.684 local terms energy: -211.413639 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -626.372692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.372692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.622837 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -180.020 Base-Backbone interact. energy: 0.157 local terms energy: -200.002991 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -640.679958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.679958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.990397 (E_RNA) where: Base-Base interactions energy: -465.268 where: short stacking energy: -191.182 Base-Backbone interact. energy: 2.054 local terms energy: -178.776768 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -887.675203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.675203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.613250 (E_RNA) where: Base-Base interactions energy: -618.948 where: short stacking energy: -248.398 Base-Backbone interact. energy: -1.769 local terms energy: -272.896356 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -828.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.837274 (E_RNA) where: Base-Base interactions energy: -587.297 where: short stacking energy: -252.883 Base-Backbone interact. energy: -2.487 local terms energy: -244.053133 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -831.515635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.515635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.524126 (E_RNA) where: Base-Base interactions energy: -588.125 where: short stacking energy: -252.630 Base-Backbone interact. energy: 0.118 local terms energy: -248.517580 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -785.228255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.228255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.793648 (E_RNA) where: Base-Base interactions energy: -549.775 where: short stacking energy: -217.926 Base-Backbone interact. energy: -0.787 local terms energy: -235.231994 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -760.036674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.036674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.885020 (E_RNA) where: Base-Base interactions energy: -527.250 where: short stacking energy: -222.177 Base-Backbone interact. energy: -0.888 local terms energy: -236.747356 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -743.542549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.542549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.040819 (E_RNA) where: Base-Base interactions energy: -533.022 where: short stacking energy: -216.960 Base-Backbone interact. energy: 1.234 local terms energy: -222.252568 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -687.740513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.740513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.376558 (E_RNA) where: Base-Base interactions energy: -478.138 where: short stacking energy: -196.066 Base-Backbone interact. energy: -1.100 local terms energy: -212.138391 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -650.625473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.625473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.973960 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -192.015 Base-Backbone interact. energy: 3.638 local terms energy: -210.201502 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -643.701977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.701977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.816040 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -180.685 Base-Backbone interact. energy: -1.080 local terms energy: -205.600267 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -599.633023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843942 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -186.397 Base-Backbone interact. energy: 0.269 local terms energy: -176.567472 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -863.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.215726 (E_RNA) where: Base-Base interactions energy: -604.886 where: short stacking energy: -256.503 Base-Backbone interact. energy: -0.781 local terms energy: -262.549107 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -842.775289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.775289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.480740 (E_RNA) where: Base-Base interactions energy: -590.390 where: short stacking energy: -262.153 Base-Backbone interact. energy: -0.800 local terms energy: -257.290197 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -805.269657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.913493 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -225.251 Base-Backbone interact. energy: -0.693 local terms energy: -246.697098 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -796.304470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.304470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.195838 (E_RNA) where: Base-Base interactions energy: -565.864 where: short stacking energy: -232.652 Base-Backbone interact. energy: -0.308 local terms energy: -232.024122 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -747.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.772767 (E_RNA) where: Base-Base interactions energy: -514.567 where: short stacking energy: -208.303 Base-Backbone interact. energy: -1.875 local terms energy: -235.330698 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -746.372047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.372047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.957791 (E_RNA) where: Base-Base interactions energy: -516.678 where: short stacking energy: -199.065 Base-Backbone interact. energy: -0.622 local terms energy: -237.658193 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -662.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.433547 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -196.050 Base-Backbone interact. energy: -1.219 local terms energy: -206.576115 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -675.772969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.772969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.241161 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -182.365 Base-Backbone interact. energy: -0.862 local terms energy: -238.979672 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -625.067653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.067653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.298979 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.831 local terms energy: -197.423238 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -600.596280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937948 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -179.688 Base-Backbone interact. energy: -0.946 local terms energy: -182.477710 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -880.420471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.420471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.069897 (E_RNA) where: Base-Base interactions energy: -623.509 where: short stacking energy: -253.359 Base-Backbone interact. energy: -3.538 local terms energy: -259.022936 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -863.645430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.645430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.201216 (E_RNA) where: Base-Base interactions energy: -610.049 where: short stacking energy: -243.067 Base-Backbone interact. energy: -1.143 local terms energy: -258.009541 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: 5.556 (S_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: 292 Temperature: 1.000000 Total energy: -823.828237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.828237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.516511 (E_RNA) where: Base-Base interactions energy: -576.182 where: short stacking energy: -223.472 Base-Backbone interact. energy: -2.723 local terms energy: -245.611482 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -788.669787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.669787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.344882 (E_RNA) where: Base-Base interactions energy: -557.959 where: short stacking energy: -223.327 Base-Backbone interact. energy: 0.387 local terms energy: -236.772705 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -753.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.656830 (E_RNA) where: Base-Base interactions energy: -533.339 where: short stacking energy: -214.532 Base-Backbone interact. energy: 1.551 local terms energy: -228.869095 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -724.783972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.783972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.787143 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -219.854 Base-Backbone interact. energy: -0.628 local terms energy: -200.211216 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 4.003 (S_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: -698.171896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.171896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.152209 (E_RNA) where: Base-Base interactions energy: -481.782 where: short stacking energy: -198.020 Base-Backbone interact. energy: -2.229 local terms energy: -217.141265 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -654.912349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.912349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.585483 (E_RNA) where: Base-Base interactions energy: -471.722 where: short stacking energy: -188.527 Base-Backbone interact. energy: 5.251 local terms energy: -191.114959 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -629.214921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.214921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.072460 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -188.791 Base-Backbone interact. energy: -0.330 local terms energy: -193.687660 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -611.911712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.749887 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -173.261 Base-Backbone interact. energy: 1.349 local terms energy: -189.422537 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -875.534331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.534331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.615623 (E_RNA) where: Base-Base interactions energy: -616.100 where: short stacking energy: -254.932 Base-Backbone interact. energy: -2.616 local terms energy: -261.899913 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -73.943 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -844.700083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.700083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.036578 (E_RNA) where: Base-Base interactions energy: -587.057 where: short stacking energy: -237.502 Base-Backbone interact. energy: -3.956 local terms energy: -258.024096 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -797.276671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.276671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.091877 (E_RNA) where: Base-Base interactions energy: -565.209 where: short stacking energy: -232.678 Base-Backbone interact. energy: -1.487 local terms energy: -231.395788 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -792.781990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.781990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.228766 (E_RNA) where: Base-Base interactions energy: -555.164 where: short stacking energy: -234.892 Base-Backbone interact. energy: -1.358 local terms energy: -243.707209 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -754.574749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.574749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.020619 (E_RNA) where: Base-Base interactions energy: -532.840 where: short stacking energy: -215.709 Base-Backbone interact. energy: -1.657 local terms energy: -226.523156 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -737.035395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.230186 (E_RNA) where: Base-Base interactions energy: -518.419 where: short stacking energy: -197.485 Base-Backbone interact. energy: 3.877 local terms energy: -226.688310 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -697.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.975936 (E_RNA) where: Base-Base interactions energy: -491.851 where: short stacking energy: -202.040 Base-Backbone interact. energy: -1.712 local terms energy: -204.412765 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -638.911077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.911077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.785614 (E_RNA) where: Base-Base interactions energy: -457.970 where: short stacking energy: -188.045 Base-Backbone interact. energy: 0.048 local terms energy: -181.864308 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -639.770487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.770487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.140207 (E_RNA) where: Base-Base interactions energy: -455.877 where: short stacking energy: -179.725 Base-Backbone interact. energy: -0.767 local terms energy: -186.496191 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -585.696749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615777 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.548 local terms energy: -175.383699 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -882.126464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.126464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.378216 (E_RNA) where: Base-Base interactions energy: -620.281 where: short stacking energy: -247.059 Base-Backbone interact. energy: -1.267 local terms energy: -265.830566 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -833.045277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.826180 (E_RNA) where: Base-Base interactions energy: -593.084 where: short stacking energy: -224.223 Base-Backbone interact. energy: 0.278 local terms energy: -247.019920 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: 6.781 (S_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: 294 Temperature: 1.000000 Total energy: -787.209374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.209374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.720916 (E_RNA) where: Base-Base interactions energy: -553.755 where: short stacking energy: -217.603 Base-Backbone interact. energy: -0.305 local terms energy: -239.661309 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -798.462913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.462913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.947839 (E_RNA) where: Base-Base interactions energy: -554.886 where: short stacking energy: -226.786 Base-Backbone interact. energy: -0.304 local terms energy: -243.758459 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -751.104275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.104275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.372729 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -210.963 Base-Backbone interact. energy: -1.134 local terms energy: -237.227036 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -761.151697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.151697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.615362 (E_RNA) where: Base-Base interactions energy: -534.399 where: short stacking energy: -222.277 Base-Backbone interact. energy: 0.125 local terms energy: -232.340469 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -711.207559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.207559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.568681 (E_RNA) where: Base-Base interactions energy: -491.211 where: short stacking energy: -216.001 Base-Backbone interact. energy: 0.204 local terms energy: -223.561942 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -705.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.520213 (E_RNA) where: Base-Base interactions energy: -483.386 where: short stacking energy: -196.422 Base-Backbone interact. energy: -1.063 local terms energy: -222.071830 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -680.407286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.407286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.163168 (E_RNA) where: Base-Base interactions energy: -486.501 where: short stacking energy: -192.048 Base-Backbone interact. energy: -0.008 local terms energy: -197.653894 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 3.756 (S_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: 294 Temperature: 1.350000 Total energy: -599.625039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211030 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -176.121 Base-Backbone interact. energy: 0.084 local terms energy: -175.523522 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -861.894743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.894743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.599964 (E_RNA) where: Base-Base interactions energy: -605.744 where: short stacking energy: -242.725 Base-Backbone interact. energy: -0.128 local terms energy: -260.727903 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -829.102157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.102157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.119446 (E_RNA) where: Base-Base interactions energy: -598.628 where: short stacking energy: -241.718 Base-Backbone interact. energy: -0.729 local terms energy: -235.762793 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -814.371603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.371603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.393531 (E_RNA) where: Base-Base interactions energy: -574.897 where: short stacking energy: -223.934 Base-Backbone interact. energy: -1.904 local terms energy: -243.592976 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -783.866839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.866839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.912666 (E_RNA) where: Base-Base interactions energy: -548.216 where: short stacking energy: -217.286 Base-Backbone interact. energy: -0.666 local terms energy: -236.031349 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -754.490491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.490491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.516766 (E_RNA) where: Base-Base interactions energy: -523.986 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.511 local terms energy: -233.019270 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -731.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.398099 (E_RNA) where: Base-Base interactions energy: -507.915 where: short stacking energy: -200.062 Base-Backbone interact. energy: -1.184 local terms energy: -228.299054 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -690.478018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.478018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.861542 (E_RNA) where: Base-Base interactions energy: -485.150 where: short stacking energy: -211.057 Base-Backbone interact. energy: 0.113 local terms energy: -206.825277 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -669.066832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.066832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.866501 (E_RNA) where: Base-Base interactions energy: -467.724 where: short stacking energy: -181.833 Base-Backbone interact. energy: 3.512 local terms energy: -207.655069 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -677.033606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.569468 (E_RNA) where: Base-Base interactions energy: -462.690 where: short stacking energy: -184.785 Base-Backbone interact. energy: -1.781 local terms energy: -215.098539 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 2.536 (S_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: 295 Temperature: 1.350000 Total energy: -587.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146085 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -170.119 Base-Backbone interact. energy: -2.218 local terms energy: -178.300114 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -885.569640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.569640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.300819 (E_RNA) where: Base-Base interactions energy: -629.097 where: short stacking energy: -253.538 Base-Backbone interact. energy: -0.653 local terms energy: -261.550650 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -826.415962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.415962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.731108 (E_RNA) where: Base-Base interactions energy: -587.782 where: short stacking energy: -239.667 Base-Backbone interact. energy: -2.645 local terms energy: -242.304021 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -817.688214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.688214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.380350 (E_RNA) where: Base-Base interactions energy: -579.832 where: short stacking energy: -232.670 Base-Backbone interact. energy: 2.690 local terms energy: -246.238987 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 5.692 (S_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: 296 Temperature: 1.050000 Total energy: -804.686861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.686861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.225862 (E_RNA) where: Base-Base interactions energy: -569.302 where: short stacking energy: -217.897 Base-Backbone interact. energy: 4.134 local terms energy: -240.057103 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -768.319144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.319144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.376891 (E_RNA) where: Base-Base interactions energy: -536.078 where: short stacking energy: -225.855 Base-Backbone interact. energy: -1.854 local terms energy: -236.444831 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -768.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.491839 (E_RNA) where: Base-Base interactions energy: -541.588 where: short stacking energy: -216.187 Base-Backbone interact. energy: 3.314 local terms energy: -235.217343 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -718.634110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.634110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.085776 (E_RNA) where: Base-Base interactions energy: -503.276 where: short stacking energy: -207.666 Base-Backbone interact. energy: -1.945 local terms energy: -216.864698 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -671.565522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.565522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.715795 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -188.961 Base-Backbone interact. energy: 3.018 local terms energy: -213.999066 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -646.675959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.675959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052513 (E_RNA) where: Base-Base interactions energy: -478.555 where: short stacking energy: -190.540 Base-Backbone interact. energy: -2.233 local terms energy: -169.264126 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -562.892874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440733 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -154.597 Base-Backbone interact. energy: -1.727 local terms energy: -171.743344 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -886.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.176026 (E_RNA) where: Base-Base interactions energy: -626.184 where: short stacking energy: -259.866 Base-Backbone interact. energy: 0.641 local terms energy: -266.633192 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -834.624961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.624961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.578332 (E_RNA) where: Base-Base interactions energy: -591.634 where: short stacking energy: -240.632 Base-Backbone interact. energy: -0.507 local terms energy: -250.436919 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -815.015586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.015586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.731020 (E_RNA) where: Base-Base interactions energy: -582.589 where: short stacking energy: -240.943 Base-Backbone interact. energy: -1.504 local terms energy: -234.637432 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 3.715 (S_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: 297 Temperature: 1.050000 Total energy: -782.617251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.617251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.580904 (E_RNA) where: Base-Base interactions energy: -557.476 where: short stacking energy: -223.452 Base-Backbone interact. energy: 3.126 local terms energy: -229.230702 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -773.815327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.815327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.857299 (E_RNA) where: Base-Base interactions energy: -542.539 where: short stacking energy: -221.963 Base-Backbone interact. energy: -3.853 local terms energy: -231.464728 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -736.384204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.384204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.827257 (E_RNA) where: Base-Base interactions energy: -510.328 where: short stacking energy: -217.218 Base-Backbone interact. energy: -0.555 local terms energy: -227.944334 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -730.629897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.629897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.473543 (E_RNA) where: Base-Base interactions energy: -521.893 where: short stacking energy: -210.991 Base-Backbone interact. energy: -2.618 local terms energy: -211.962530 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -659.963006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.963006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.178552 (E_RNA) where: Base-Base interactions energy: -472.804 where: short stacking energy: -188.936 Base-Backbone interact. energy: -1.244 local terms energy: -189.130242 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -615.030575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.030575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.178897 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.845 local terms energy: -175.050967 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -586.842801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350914 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -173.108 Base-Backbone interact. energy: 0.164 local terms energy: -166.970580 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -874.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.625639 (E_RNA) where: Base-Base interactions energy: -609.481 where: short stacking energy: -244.063 Base-Backbone interact. energy: 0.471 local terms energy: -270.616043 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -836.662669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.662669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.457276 (E_RNA) where: Base-Base interactions energy: -602.280 where: short stacking energy: -232.279 Base-Backbone interact. energy: -0.811 local terms energy: -240.366582 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 6.795 (S_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: 298 Temperature: 1.000000 Total energy: -800.819859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.819859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.552155 (E_RNA) where: Base-Base interactions energy: -563.746 where: short stacking energy: -227.062 Base-Backbone interact. energy: -1.470 local terms energy: -236.336245 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -821.648898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.648898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.267379 (E_RNA) where: Base-Base interactions energy: -561.821 where: short stacking energy: -250.998 Base-Backbone interact. energy: -1.453 local terms energy: -262.993204 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -743.688036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.688036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.332768 (E_RNA) where: Base-Base interactions energy: -519.666 where: short stacking energy: -204.600 Base-Backbone interact. energy: -1.495 local terms energy: -226.171687 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -762.479963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.479963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.526377 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -203.561 Base-Backbone interact. energy: -3.657 local terms energy: -242.297776 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -725.948020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.948020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.986542 (E_RNA) where: Base-Base interactions energy: -512.451 where: short stacking energy: -211.897 Base-Backbone interact. energy: -1.738 local terms energy: -216.797672 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -673.132816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.132816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.861632 (E_RNA) where: Base-Base interactions energy: -484.898 where: short stacking energy: -187.858 Base-Backbone interact. energy: -0.887 local terms energy: -189.076160 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -584.550138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891963 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.831 local terms energy: -177.271280 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -600.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887809 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.853 local terms energy: -170.319459 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -862.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.763777 (E_RNA) where: Base-Base interactions energy: -613.588 where: short stacking energy: -237.220 Base-Backbone interact. energy: -1.242 local terms energy: -252.934722 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -838.261434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.261434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.337381 (E_RNA) where: Base-Base interactions energy: -606.590 where: short stacking energy: -233.073 Base-Backbone interact. energy: -1.136 local terms energy: -236.611494 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -803.797899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.797899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.783593 (E_RNA) where: Base-Base interactions energy: -558.003 where: short stacking energy: -225.898 Base-Backbone interact. energy: 0.456 local terms energy: -247.236747 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -791.166521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.166521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.646153 (E_RNA) where: Base-Base interactions energy: -559.962 where: short stacking energy: -220.257 Base-Backbone interact. energy: -1.870 local terms energy: -233.814007 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -751.883238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.883238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.574684 (E_RNA) where: Base-Base interactions energy: -528.131 where: short stacking energy: -225.225 Base-Backbone interact. energy: -0.880 local terms energy: -225.563645 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -742.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.074145 (E_RNA) where: Base-Base interactions energy: -515.132 where: short stacking energy: -219.241 Base-Backbone interact. energy: -1.096 local terms energy: -230.846081 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -741.187065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.187065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.245634 (E_RNA) where: Base-Base interactions energy: -520.210 where: short stacking energy: -212.123 Base-Backbone interact. energy: -1.988 local terms energy: -222.048037 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -710.020155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.020155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.229358 (E_RNA) where: Base-Base interactions energy: -482.168 where: short stacking energy: -196.811 Base-Backbone interact. energy: -0.531 local terms energy: -231.530299 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -603.186418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535037 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -170.441 Base-Backbone interact. energy: -1.484 local terms energy: -191.166303 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -609.473147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.061706 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -169.020 Base-Backbone interact. energy: 0.590 local terms energy: -192.439852 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -843.980347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.980347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.395203 (E_RNA) where: Base-Base interactions energy: -595.671 where: short stacking energy: -234.293 Base-Backbone interact. energy: -2.947 local terms energy: -250.777378 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -861.070800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.070800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.287693 (E_RNA) where: Base-Base interactions energy: -608.241 where: short stacking energy: -243.002 Base-Backbone interact. energy: -0.198 local terms energy: -257.848672 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -798.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.895191 (E_RNA) where: Base-Base interactions energy: -562.360 where: short stacking energy: -233.638 Base-Backbone interact. energy: -1.812 local terms energy: -235.722777 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -798.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.343866 (E_RNA) where: Base-Base interactions energy: -567.269 where: short stacking energy: -223.741 Base-Backbone interact. energy: -1.502 local terms energy: -234.573249 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -770.563547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.563547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.505606 (E_RNA) where: Base-Base interactions energy: -551.426 where: short stacking energy: -218.809 Base-Backbone interact. energy: 0.159 local terms energy: -225.238733 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -742.402078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.402078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.205981 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -215.154 Base-Backbone interact. energy: -0.690 local terms energy: -230.675682 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -734.347810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.347810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.064839 (E_RNA) where: Base-Base interactions energy: -511.607 where: short stacking energy: -213.379 Base-Backbone interact. energy: 0.029 local terms energy: -228.486766 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -721.602816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.602816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.657440 (E_RNA) where: Base-Base interactions energy: -501.515 where: short stacking energy: -199.781 Base-Backbone interact. energy: -1.326 local terms energy: -220.816056 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -616.205457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.205457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.816960 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -174.361 Base-Backbone interact. energy: -1.302 local terms energy: -192.450202 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -588.348070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205942 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -165.322 Base-Backbone interact. energy: 0.645 local terms energy: -179.693176 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -858.283911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.283911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.448788 (E_RNA) where: Base-Base interactions energy: -607.779 where: short stacking energy: -227.615 Base-Backbone interact. energy: -0.964 local terms energy: -257.706131 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -847.105119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.105119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.440058 (E_RNA) where: Base-Base interactions energy: -604.023 where: short stacking energy: -241.626 Base-Backbone interact. energy: -0.457 local terms energy: -247.959837 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -799.521431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.521431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.212943 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -218.154 Base-Backbone interact. energy: -3.395 local terms energy: -236.239995 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -804.095417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.095417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.557629 (E_RNA) where: Base-Base interactions energy: -574.852 where: short stacking energy: -227.230 Base-Backbone interact. energy: -0.271 local terms energy: -234.434056 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -755.050906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.050906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.117761 (E_RNA) where: Base-Base interactions energy: -535.626 where: short stacking energy: -229.563 Base-Backbone interact. energy: -0.389 local terms energy: -224.103303 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -747.062265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.062265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650150 (E_RNA) where: Base-Base interactions energy: -524.250 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.491 local terms energy: -227.909042 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -708.402504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.402504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.970405 (E_RNA) where: Base-Base interactions energy: -487.051 where: short stacking energy: -195.894 Base-Backbone interact. energy: 1.504 local terms energy: -225.423993 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -676.351410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.351410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.141881 (E_RNA) where: Base-Base interactions energy: -471.005 where: short stacking energy: -195.218 Base-Backbone interact. energy: -1.957 local terms energy: -205.179469 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -633.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.999890 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -177.230 Base-Backbone interact. energy: -4.056 local terms energy: -196.373361 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -596.635167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660089 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -169.097 Base-Backbone interact. energy: -1.415 local terms energy: -184.745336 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -853.839935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.839935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.272320 (E_RNA) where: Base-Base interactions energy: -620.836 where: short stacking energy: -250.272 Base-Backbone interact. energy: -1.964 local terms energy: -237.472367 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -846.110505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.110505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.734428 (E_RNA) where: Base-Base interactions energy: -591.125 where: short stacking energy: -223.508 Base-Backbone interact. energy: -2.550 local terms energy: -258.059912 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -806.400299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.400299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.428893 (E_RNA) where: Base-Base interactions energy: -566.176 where: short stacking energy: -233.557 Base-Backbone interact. energy: 0.613 local terms energy: -245.866548 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -777.577045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.577045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.220345 (E_RNA) where: Base-Base interactions energy: -550.949 where: short stacking energy: -217.217 Base-Backbone interact. energy: 0.450 local terms energy: -227.721425 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -758.541009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.748970 (E_RNA) where: Base-Base interactions energy: -539.489 where: short stacking energy: -218.306 Base-Backbone interact. energy: -1.628 local terms energy: -221.632677 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -784.611722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.611722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.191754 (E_RNA) where: Base-Base interactions energy: -555.572 where: short stacking energy: -234.331 Base-Backbone interact. energy: 1.182 local terms energy: -234.801910 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -686.606579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.465049 (E_RNA) where: Base-Base interactions energy: -498.617 where: short stacking energy: -194.879 Base-Backbone interact. energy: -0.733 local terms energy: -189.115472 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -638.369745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.369745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.514221 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.236 local terms energy: -196.570308 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -649.252335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.252335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.291597 (E_RNA) where: Base-Base interactions energy: -456.587 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.268 local terms energy: -193.435816 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -606.663635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776319 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -164.279 Base-Backbone interact. energy: 3.110 local terms energy: -183.844465 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -843.945656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.945656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.075577 (E_RNA) where: Base-Base interactions energy: -605.120 where: short stacking energy: -243.061 Base-Backbone interact. energy: -0.247 local terms energy: -245.709365 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -834.253917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.253917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.608171 (E_RNA) where: Base-Base interactions energy: -569.804 where: short stacking energy: -247.044 Base-Backbone interact. energy: -2.057 local terms energy: -268.747543 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -834.947165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.947165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.199181 (E_RNA) where: Base-Base interactions energy: -585.443 where: short stacking energy: -242.713 Base-Backbone interact. energy: -2.300 local terms energy: -252.456604 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -71.240 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -765.287718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.287718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.592860 (E_RNA) where: Base-Base interactions energy: -530.166 where: short stacking energy: -233.030 Base-Backbone interact. energy: -0.896 local terms energy: -239.531075 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -762.175603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.175603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.260481 (E_RNA) where: Base-Base interactions energy: -539.944 where: short stacking energy: -220.752 Base-Backbone interact. energy: 1.345 local terms energy: -224.662303 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -761.482696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.482696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.168772 (E_RNA) where: Base-Base interactions energy: -553.540 where: short stacking energy: -224.281 Base-Backbone interact. energy: -1.752 local terms energy: -210.877308 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -699.138925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.138925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.922596 (E_RNA) where: Base-Base interactions energy: -498.120 where: short stacking energy: -205.263 Base-Backbone interact. energy: -0.875 local terms energy: -201.926914 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -676.986660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.986660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.300636 (E_RNA) where: Base-Base interactions energy: -470.755 where: short stacking energy: -184.970 Base-Backbone interact. energy: -2.107 local terms energy: -204.438654 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -632.401149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.401149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.080097 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -186.832 Base-Backbone interact. energy: 0.205 local terms energy: -188.532258 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -608.624966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.624966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.755865 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -170.779 Base-Backbone interact. energy: -1.428 local terms energy: -200.560297 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -853.659651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.659651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.002961 (E_RNA) where: Base-Base interactions energy: -598.749 where: short stacking energy: -240.747 Base-Backbone interact. energy: -1.758 local terms energy: -258.496126 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -844.708995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.708995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.655674 (E_RNA) where: Base-Base interactions energy: -605.200 where: short stacking energy: -235.746 Base-Backbone interact. energy: -0.398 local terms energy: -246.057523 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -820.328030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.328030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.894095 (E_RNA) where: Base-Base interactions energy: -568.084 where: short stacking energy: -219.117 Base-Backbone interact. energy: -1.586 local terms energy: -257.224592 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -800.430283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.430283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.857146 (E_RNA) where: Base-Base interactions energy: -555.808 where: short stacking energy: -240.564 Base-Backbone interact. energy: -1.670 local terms energy: -248.378699 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -780.560494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.560494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.479002 (E_RNA) where: Base-Base interactions energy: -545.804 where: short stacking energy: -239.414 Base-Backbone interact. energy: -1.795 local terms energy: -237.880775 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -712.028863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.028863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.439835 (E_RNA) where: Base-Base interactions energy: -497.505 where: short stacking energy: -184.942 Base-Backbone interact. energy: -2.530 local terms energy: -213.404631 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -694.350663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.350663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.454889 (E_RNA) where: Base-Base interactions energy: -488.424 where: short stacking energy: -182.292 Base-Backbone interact. energy: 0.056 local terms energy: -207.087627 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -678.337988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.337988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.011443 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -188.305 Base-Backbone interact. energy: 2.443 local terms energy: -204.376057 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -625.414714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.664133 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -188.806 Base-Backbone interact. energy: -0.838 local terms energy: -190.793013 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -580.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888355 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -154.193 Base-Backbone interact. energy: 1.094 local terms energy: -182.294773 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -865.143832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.143832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.659981 (E_RNA) where: Base-Base interactions energy: -618.283 where: short stacking energy: -245.878 Base-Backbone interact. energy: 1.039 local terms energy: -253.415349 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 5.516 (S_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: 305 Temperature: 0.950000 Total energy: -815.643272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.643272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.480164 (E_RNA) where: Base-Base interactions energy: -573.697 where: short stacking energy: -217.045 Base-Backbone interact. energy: -1.230 local terms energy: -246.553456 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -826.510208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.185334 (E_RNA) where: Base-Base interactions energy: -590.701 where: short stacking energy: -222.074 Base-Backbone interact. energy: -1.369 local terms energy: -241.115007 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -799.406010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.406010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.251949 (E_RNA) where: Base-Base interactions energy: -560.655 where: short stacking energy: -241.953 Base-Backbone interact. energy: -1.545 local terms energy: -242.052349 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -76.152 Dist. restrs. and SS energy: 4.846 (S_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: 305 Temperature: 1.100000 Total energy: -746.648825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.648825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.982375 (E_RNA) where: Base-Base interactions energy: -514.600 where: short stacking energy: -204.906 Base-Backbone interact. energy: -2.412 local terms energy: -233.970721 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -720.951025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.951025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.577731 (E_RNA) where: Base-Base interactions energy: -503.927 where: short stacking energy: -192.270 Base-Backbone interact. energy: -0.716 local terms energy: -218.934077 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. 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: -704.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.822454 (E_RNA) where: Base-Base interactions energy: -497.217 where: short stacking energy: -203.502 Base-Backbone interact. energy: -2.099 local terms energy: -207.506060 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -686.202111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.202111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.238021 (E_RNA) where: Base-Base interactions energy: -467.792 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.309 local terms energy: -223.136330 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -615.002472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.302388 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -163.970 Base-Backbone interact. energy: 5.475 local terms energy: -199.525996 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -579.980223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234976 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -161.727 Base-Backbone interact. energy: 0.182 local terms energy: -174.975407 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -869.635023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.635023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.787370 (E_RNA) where: Base-Base interactions energy: -617.311 where: short stacking energy: -239.268 Base-Backbone interact. energy: -0.917 local terms energy: -256.559472 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -846.844800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.844800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.763651 (E_RNA) where: Base-Base interactions energy: -591.966 where: short stacking energy: -238.108 Base-Backbone interact. energy: -0.994 local terms energy: -259.803319 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: 5.919 (S_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: 306 Temperature: 1.000000 Total energy: -824.885302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.885302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.975918 (E_RNA) where: Base-Base interactions energy: -573.067 where: short stacking energy: -243.589 Base-Backbone interact. energy: 3.710 local terms energy: -260.619091 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -817.562469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.562469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.931720 (E_RNA) where: Base-Base interactions energy: -578.225 where: short stacking energy: -231.587 Base-Backbone interact. energy: 0.508 local terms energy: -245.214953 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -745.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.924359 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -222.830 Base-Backbone interact. energy: -0.435 local terms energy: -239.612119 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -755.950614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.950614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.243032 (E_RNA) where: Base-Base interactions energy: -520.407 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.019 local terms energy: -239.817490 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -696.293582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.293582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.208859 (E_RNA) where: Base-Base interactions energy: -493.653 where: short stacking energy: -211.523 Base-Backbone interact. energy: -3.260 local terms energy: -203.295665 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -692.039247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.575817 (E_RNA) where: Base-Base interactions energy: -492.821 where: short stacking energy: -197.940 Base-Backbone interact. energy: 1.393 local terms energy: -201.147207 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -610.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.917433 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -165.611 Base-Backbone interact. energy: -2.122 local terms energy: -182.888197 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -594.898296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.898296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076290 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -166.862 Base-Backbone interact. energy: 0.259 local terms energy: -189.747938 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -862.252648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.252648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.908615 (E_RNA) where: Base-Base interactions energy: -613.895 where: short stacking energy: -241.658 Base-Backbone interact. energy: -0.001 local terms energy: -254.012391 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 5.656 (S_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: 307 Temperature: 0.950000 Total energy: -850.011552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.011552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.768303 (E_RNA) where: Base-Base interactions energy: -609.479 where: short stacking energy: -224.025 Base-Backbone interact. energy: -1.906 local terms energy: -243.382896 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -820.357573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.357573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.576249 (E_RNA) where: Base-Base interactions energy: -579.646 where: short stacking energy: -252.368 Base-Backbone interact. energy: -2.832 local terms energy: -244.097662 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -819.327563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.327563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.698366 (E_RNA) where: Base-Base interactions energy: -589.099 where: short stacking energy: -233.175 Base-Backbone interact. energy: -0.160 local terms energy: -236.439677 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -742.186434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.186434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.501092 (E_RNA) where: Base-Base interactions energy: -512.251 where: short stacking energy: -218.389 Base-Backbone interact. energy: 0.516 local terms energy: -232.766069 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -729.056272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.056272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.415817 (E_RNA) where: Base-Base interactions energy: -500.524 where: short stacking energy: -207.638 Base-Backbone interact. energy: -1.541 local terms energy: -232.351073 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -679.454225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.454225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.815021 (E_RNA) where: Base-Base interactions energy: -486.811 where: short stacking energy: -198.694 Base-Backbone interact. energy: -1.638 local terms energy: -191.366237 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -685.830129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.830129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.484423 (E_RNA) where: Base-Base interactions energy: -468.977 where: short stacking energy: -190.002 Base-Backbone interact. energy: -1.729 local terms energy: -217.777672 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -644.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.366149 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.387 local terms energy: -200.220314 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -626.883280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.883280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.259580 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -171.452 Base-Backbone interact. energy: 1.934 local terms energy: -207.181261 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -858.668557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.668557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.846885 (E_RNA) where: Base-Base interactions energy: -614.666 where: short stacking energy: -232.934 Base-Backbone interact. energy: -1.492 local terms energy: -248.689355 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -858.643250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.643250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.659206 (E_RNA) where: Base-Base interactions energy: -611.727 where: short stacking energy: -257.699 Base-Backbone interact. energy: 0.547 local terms energy: -252.479327 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -828.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.393027 (E_RNA) where: Base-Base interactions energy: -578.190 where: short stacking energy: -232.489 Base-Backbone interact. energy: -0.681 local terms energy: -256.521740 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -809.458108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.458108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.392445 (E_RNA) where: Base-Base interactions energy: -569.689 where: short stacking energy: -248.098 Base-Backbone interact. energy: 1.776 local terms energy: -243.479190 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -728.496833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.496833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025969 (E_RNA) where: Base-Base interactions energy: -502.578 where: short stacking energy: -209.300 Base-Backbone interact. energy: -1.214 local terms energy: -227.233753 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -744.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.516854 (E_RNA) where: Base-Base interactions energy: -525.134 where: short stacking energy: -218.396 Base-Backbone interact. energy: -1.016 local terms energy: -223.367137 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -731.019459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.019459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.180260 (E_RNA) where: Base-Base interactions energy: -516.568 where: short stacking energy: -203.951 Base-Backbone interact. energy: -1.360 local terms energy: -214.251599 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -669.222208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.222208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.459972 (E_RNA) where: Base-Base interactions energy: -469.759 where: short stacking energy: -183.565 Base-Backbone interact. energy: -0.726 local terms energy: -199.975898 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -613.399454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.399454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.892804 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -173.912 Base-Backbone interact. energy: -0.601 local terms energy: -190.706234 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -615.156794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.156794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548359 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.662 local terms energy: -184.200288 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -863.057943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.057943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.855237 (E_RNA) where: Base-Base interactions energy: -603.538 where: short stacking energy: -244.402 Base-Backbone interact. energy: -1.257 local terms energy: -265.060345 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -854.725016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.725016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.406248 (E_RNA) where: Base-Base interactions energy: -594.731 where: short stacking energy: -256.157 Base-Backbone interact. energy: -0.713 local terms energy: -264.961941 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -835.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.674346 (E_RNA) where: Base-Base interactions energy: -593.204 where: short stacking energy: -248.296 Base-Backbone interact. energy: -0.301 local terms energy: -247.169170 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -805.312863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.312863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.627629 (E_RNA) where: Base-Base interactions energy: -577.041 where: short stacking energy: -233.657 Base-Backbone interact. energy: -2.258 local terms energy: -231.328913 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -754.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.655987 (E_RNA) where: Base-Base interactions energy: -526.196 where: short stacking energy: -219.294 Base-Backbone interact. energy: 0.479 local terms energy: -232.939270 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. 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: -727.307888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.307888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.094036 (E_RNA) where: Base-Base interactions energy: -519.834 where: short stacking energy: -193.008 Base-Backbone interact. energy: -0.985 local terms energy: -207.274795 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -736.274326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.274326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.784895 (E_RNA) where: Base-Base interactions energy: -504.348 where: short stacking energy: -202.308 Base-Backbone interact. energy: -0.729 local terms energy: -236.708441 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -654.905924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.905924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.697544 (E_RNA) where: Base-Base interactions energy: -456.718 where: short stacking energy: -197.956 Base-Backbone interact. energy: -0.365 local terms energy: -198.614665 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -623.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.557560 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.365 local terms energy: -191.188879 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -601.204807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753943 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.763 local terms energy: -173.149891 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -870.094118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.094118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.520973 (E_RNA) where: Base-Base interactions energy: -618.772 where: short stacking energy: -254.824 Base-Backbone interact. energy: -3.680 local terms energy: -253.069216 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -853.417384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.417384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.214050 (E_RNA) where: Base-Base interactions energy: -594.153 where: short stacking energy: -248.583 Base-Backbone interact. energy: -0.713 local terms energy: -265.347788 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: 6.797 (S_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: 310 Temperature: 1.000000 Total energy: -820.202804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.202804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.159768 (E_RNA) where: Base-Base interactions energy: -576.548 where: short stacking energy: -239.414 Base-Backbone interact. energy: -3.176 local terms energy: -245.435127 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -803.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.668381 (E_RNA) where: Base-Base interactions energy: -558.063 where: short stacking energy: -221.231 Base-Backbone interact. energy: -1.024 local terms energy: -250.580857 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -757.184713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.184713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.119766 (E_RNA) where: Base-Base interactions energy: -524.987 where: short stacking energy: -205.632 Base-Backbone interact. energy: -0.382 local terms energy: -232.750107 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -764.169793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.169793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.241683 (E_RNA) where: Base-Base interactions energy: -529.082 where: short stacking energy: -217.729 Base-Backbone interact. energy: -0.891 local terms energy: -236.268367 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -744.165098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.165098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.000242 (E_RNA) where: Base-Base interactions energy: -520.369 where: short stacking energy: -207.632 Base-Backbone interact. energy: -0.926 local terms energy: -228.705455 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -648.826236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.826236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.797397 (E_RNA) where: Base-Base interactions energy: -445.336 where: short stacking energy: -184.041 Base-Backbone interact. energy: -0.656 local terms energy: -204.805693 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -618.984238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.984238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.520982 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -175.812 Base-Backbone interact. energy: 0.510 local terms energy: -197.104851 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -652.296695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.296695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.531508 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -185.436 Base-Backbone interact. energy: -1.205 local terms energy: -203.624861 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -865.571673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.571673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.464591 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -246.118 Base-Backbone interact. energy: -1.061 local terms energy: -266.533943 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -845.989505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.989505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.118947 (E_RNA) where: Base-Base interactions energy: -601.998 where: short stacking energy: -227.412 Base-Backbone interact. energy: -0.680 local terms energy: -250.441069 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -824.556972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.556972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.329520 (E_RNA) where: Base-Base interactions energy: -569.740 where: short stacking energy: -237.182 Base-Backbone interact. energy: 1.394 local terms energy: -261.983379 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -806.085703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.085703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.984961 (E_RNA) where: Base-Base interactions energy: -582.157 where: short stacking energy: -230.655 Base-Backbone interact. energy: 0.433 local terms energy: -229.260767 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -739.508161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.508161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923510 (E_RNA) where: Base-Base interactions energy: -505.828 where: short stacking energy: -204.238 Base-Backbone interact. energy: -1.754 local terms energy: -233.341750 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -757.439324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.439324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.888655 (E_RNA) where: Base-Base interactions energy: -540.172 where: short stacking energy: -232.934 Base-Backbone interact. energy: -2.447 local terms energy: -220.270100 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -754.081852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.081852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.102512 (E_RNA) where: Base-Base interactions energy: -545.272 where: short stacking energy: -219.794 Base-Backbone interact. energy: -1.720 local terms energy: -213.110564 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -669.845778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.703566 (E_RNA) where: Base-Base interactions energy: -457.399 where: short stacking energy: -187.344 Base-Backbone interact. energy: -1.442 local terms energy: -211.862357 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -631.520265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.520265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.886243 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.839 local terms energy: -191.627249 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -614.632333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532372 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.097 local terms energy: -191.564695 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -878.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.797847 (E_RNA) where: Base-Base interactions energy: -630.121 where: short stacking energy: -251.721 Base-Backbone interact. energy: 0.980 local terms energy: -255.656388 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -844.421459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.421459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.125030 (E_RNA) where: Base-Base interactions energy: -593.333 where: short stacking energy: -218.837 Base-Backbone interact. energy: -1.426 local terms energy: -257.366074 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: 7.704 (S_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: 312 Temperature: 1.000000 Total energy: -823.551630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.551630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.216769 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -233.214 Base-Backbone interact. energy: -1.662 local terms energy: -269.944841 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -802.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.007989 (E_RNA) where: Base-Base interactions energy: -573.084 where: short stacking energy: -243.145 Base-Backbone interact. energy: -1.021 local terms energy: -233.903071 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -793.623933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.623933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.216787 (E_RNA) where: Base-Base interactions energy: -559.734 where: short stacking energy: -238.624 Base-Backbone interact. energy: -0.707 local terms energy: -238.775010 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -732.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.204368 (E_RNA) where: Base-Base interactions energy: -514.734 where: short stacking energy: -207.410 Base-Backbone interact. energy: 1.487 local terms energy: -220.957489 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -742.684305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.684305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.029803 (E_RNA) where: Base-Base interactions energy: -522.210 where: short stacking energy: -208.548 Base-Backbone interact. energy: -1.008 local terms energy: -224.812654 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -647.500417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.500417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.425316 (E_RNA) where: Base-Base interactions energy: -448.159 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.243 local terms energy: -200.023018 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -624.120322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.568308 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.409 local terms energy: -188.108625 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -599.310552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.229327 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -161.510 Base-Backbone interact. energy: -1.287 local terms energy: -173.449297 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -887.241163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.241163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.305060 (E_RNA) where: Base-Base interactions energy: -611.789 where: short stacking energy: -249.519 Base-Backbone interact. energy: 0.030 local terms energy: -282.545319 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -834.814057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.814057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.979186 (E_RNA) where: Base-Base interactions energy: -584.865 where: short stacking energy: -237.365 Base-Backbone interact. energy: -1.867 local terms energy: -253.247612 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -839.426671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.426671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.826125 (E_RNA) where: Base-Base interactions energy: -584.970 where: short stacking energy: -237.429 Base-Backbone interact. energy: -1.405 local terms energy: -259.451120 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -794.995320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.995320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.672403 (E_RNA) where: Base-Base interactions energy: -547.576 where: short stacking energy: -215.153 Base-Backbone interact. energy: -1.396 local terms energy: -251.700828 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -768.954592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.954592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.230859 (E_RNA) where: Base-Base interactions energy: -537.895 where: short stacking energy: -224.404 Base-Backbone interact. energy: 0.064 local terms energy: -236.399726 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -751.301122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.854268 (E_RNA) where: Base-Base interactions energy: -515.518 where: short stacking energy: -211.014 Base-Backbone interact. energy: -0.727 local terms energy: -237.609397 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -727.470658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.470658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.061437 (E_RNA) where: Base-Base interactions energy: -530.176 where: short stacking energy: -204.529 Base-Backbone interact. energy: 0.407 local terms energy: -198.293155 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -642.409715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.409715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.133679 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -178.995 Base-Backbone interact. energy: -1.583 local terms energy: -196.256115 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -620.976509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.625878 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.988 local terms energy: -177.758470 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -621.494138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.494138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.420386 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -174.185 Base-Backbone interact. energy: 1.749 local terms energy: -192.557644 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -869.388585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.388585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.367141 (E_RNA) where: Base-Base interactions energy: -611.634 where: short stacking energy: -243.304 Base-Backbone interact. energy: -2.090 local terms energy: -261.642941 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 5.979 (S_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: 314 Temperature: 0.950000 Total energy: -823.915144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.915144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.090658 (E_RNA) where: Base-Base interactions energy: -582.475 where: short stacking energy: -243.553 Base-Backbone interact. energy: -0.606 local terms energy: -245.009517 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -797.308565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.308565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.078076 (E_RNA) where: Base-Base interactions energy: -562.258 where: short stacking energy: -225.610 Base-Backbone interact. energy: -1.000 local terms energy: -238.820756 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 4.770 (S_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: 314 Temperature: 1.050000 Total energy: -801.868984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.868984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.844659 (E_RNA) where: Base-Base interactions energy: -560.414 where: short stacking energy: -235.444 Base-Backbone interact. energy: -1.124 local terms energy: -246.306775 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -742.517193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.517193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.117530 (E_RNA) where: Base-Base interactions energy: -537.770 where: short stacking energy: -225.162 Base-Backbone interact. energy: -1.813 local terms energy: -209.534711 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -752.451872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.451872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.327837 (E_RNA) where: Base-Base interactions energy: -537.649 where: short stacking energy: -210.343 Base-Backbone interact. energy: -0.815 local terms energy: -219.863859 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -658.076777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.076777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.290310 (E_RNA) where: Base-Base interactions energy: -466.396 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.423 local terms energy: -192.471423 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -665.009987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.009987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066766 (E_RNA) where: Base-Base interactions energy: -463.830 where: short stacking energy: -191.942 Base-Backbone interact. energy: -1.310 local terms energy: -200.927490 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -626.805413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.805413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.825192 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.726 local terms energy: -198.298371 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -587.661117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628273 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -163.097 Base-Backbone interact. energy: -2.039 local terms energy: -187.116104 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 3.967 (S_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: 315 Temperature: 0.900000 Total energy: -870.125561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.125561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.729959 (E_RNA) where: Base-Base interactions energy: -619.181 where: short stacking energy: -246.667 Base-Backbone interact. energy: -1.966 local terms energy: -254.583217 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -826.287959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.287959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.102197 (E_RNA) where: Base-Base interactions energy: -586.934 where: short stacking energy: -244.977 Base-Backbone interact. energy: -0.308 local terms energy: -243.859465 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -822.821632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.821632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.537988 (E_RNA) where: Base-Base interactions energy: -578.717 where: short stacking energy: -236.889 Base-Backbone interact. energy: -1.046 local terms energy: -247.775157 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -783.628744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.628744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.816309 (E_RNA) where: Base-Base interactions energy: -554.004 where: short stacking energy: -234.940 Base-Backbone interact. energy: -4.004 local terms energy: -229.808785 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -770.614660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.614660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.292456 (E_RNA) where: Base-Base interactions energy: -547.432 where: short stacking energy: -213.494 Base-Backbone interact. energy: 0.373 local terms energy: -229.233896 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -715.096098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.096098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.722121 (E_RNA) where: Base-Base interactions energy: -478.761 where: short stacking energy: -193.189 Base-Backbone interact. energy: -1.992 local terms energy: -237.968376 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -679.107407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.107407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.506795 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -199.798 Base-Backbone interact. energy: 0.919 local terms energy: -218.009599 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -644.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.215230 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -173.644 Base-Backbone interact. energy: 2.229 local terms energy: -206.358559 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -623.378972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.378972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.819101 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.768 local terms energy: -199.725781 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -561.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988899 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -176.068 Base-Backbone interact. energy: 0.620 local terms energy: -159.310000 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -874.488943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.488943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.975674 (E_RNA) where: Base-Base interactions energy: -610.378 where: short stacking energy: -237.726 Base-Backbone interact. energy: -1.290 local terms energy: -267.307623 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -823.166463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.166463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.175438 (E_RNA) where: Base-Base interactions energy: -574.900 where: short stacking energy: -246.026 Base-Backbone interact. energy: 0.436 local terms energy: -253.711933 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -837.141032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.141032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.523170 (E_RNA) where: Base-Base interactions energy: -599.600 where: short stacking energy: -231.502 Base-Backbone interact. energy: 1.992 local terms energy: -243.916055 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -793.690601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.690601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.839205 (E_RNA) where: Base-Base interactions energy: -548.213 where: short stacking energy: -231.925 Base-Backbone interact. energy: -0.897 local terms energy: -249.728809 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -762.651252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.651252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.133899 (E_RNA) where: Base-Base interactions energy: -542.490 where: short stacking energy: -222.293 Base-Backbone interact. energy: 0.425 local terms energy: -227.068154 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -762.650635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.679010 (E_RNA) where: Base-Base interactions energy: -543.991 where: short stacking energy: -206.872 Base-Backbone interact. energy: -1.979 local terms energy: -222.708336 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -700.420445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.420445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.659637 (E_RNA) where: Base-Base interactions energy: -488.998 where: short stacking energy: -212.711 Base-Backbone interact. energy: -1.314 local terms energy: -214.347747 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -684.689314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.689314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.620304 (E_RNA) where: Base-Base interactions energy: -481.921 where: short stacking energy: -188.379 Base-Backbone interact. energy: -0.589 local terms energy: -203.109593 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -611.454774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.454774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.061764 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -158.491 Base-Backbone interact. energy: 0.958 local terms energy: -197.185665 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -587.404002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173196 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.589 local terms energy: -199.399540 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -874.127169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.127169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.024154 (E_RNA) where: Base-Base interactions energy: -624.986 where: short stacking energy: -254.352 Base-Backbone interact. energy: -0.077 local terms energy: -254.961227 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -837.257072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.257072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.717568 (E_RNA) where: Base-Base interactions energy: -599.124 where: short stacking energy: -234.571 Base-Backbone interact. energy: -0.961 local terms energy: -242.633444 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -801.814414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.814414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.480651 (E_RNA) where: Base-Base interactions energy: -558.377 where: short stacking energy: -240.510 Base-Backbone interact. energy: -2.307 local terms energy: -245.796253 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -781.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.128317 (E_RNA) where: Base-Base interactions energy: -539.113 where: short stacking energy: -223.096 Base-Backbone interact. energy: -1.663 local terms energy: -246.352302 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -770.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.200080 (E_RNA) where: Base-Base interactions energy: -534.171 where: short stacking energy: -216.189 Base-Backbone interact. energy: 0.285 local terms energy: -242.313866 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -755.144793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.144793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.826299 (E_RNA) where: Base-Base interactions energy: -548.504 where: short stacking energy: -217.551 Base-Backbone interact. energy: 1.811 local terms energy: -214.132862 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -686.771094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.771094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.809706 (E_RNA) where: Base-Base interactions energy: -487.790 where: short stacking energy: -197.392 Base-Backbone interact. energy: -0.906 local terms energy: -199.113997 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -686.892361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.892361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.424878 (E_RNA) where: Base-Base interactions energy: -466.268 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.427 local terms energy: -222.730412 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -648.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.876310 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -180.998 Base-Backbone interact. energy: 2.040 local terms energy: -207.385959 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -624.495746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.495746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.506874 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -174.137 Base-Backbone interact. energy: -1.360 local terms energy: -186.175430 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -850.481152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.481152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.146676 (E_RNA) where: Base-Base interactions energy: -601.363 where: short stacking energy: -238.354 Base-Backbone interact. energy: 1.558 local terms energy: -256.340752 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -852.479707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.479707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.902611 (E_RNA) where: Base-Base interactions energy: -608.360 where: short stacking energy: -254.375 Base-Backbone interact. energy: -1.121 local terms energy: -248.421729 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -799.487641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.487641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.313742 (E_RNA) where: Base-Base interactions energy: -566.581 where: short stacking energy: -227.175 Base-Backbone interact. energy: -0.295 local terms energy: -238.438089 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -793.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.412300 (E_RNA) where: Base-Base interactions energy: -567.876 where: short stacking energy: -225.840 Base-Backbone interact. energy: 0.303 local terms energy: -231.839768 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 5.799 (S_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: 318 Temperature: 1.100000 Total energy: -763.160178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.160178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.517749 (E_RNA) where: Base-Base interactions energy: -527.403 where: short stacking energy: -230.502 Base-Backbone interact. energy: -1.280 local terms energy: -239.833895 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -742.542980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.542980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.038265 (E_RNA) where: Base-Base interactions energy: -519.505 where: short stacking energy: -208.311 Base-Backbone interact. energy: 2.872 local terms energy: -228.404498 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -711.494715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.494715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.603865 (E_RNA) where: Base-Base interactions energy: -498.635 where: short stacking energy: -200.633 Base-Backbone interact. energy: 2.512 local terms energy: -217.480329 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -701.699546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.699546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.573017 (E_RNA) where: Base-Base interactions energy: -496.293 where: short stacking energy: -204.010 Base-Backbone interact. energy: 0.363 local terms energy: -206.643297 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -619.167366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.167366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.499000 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -171.079 Base-Backbone interact. energy: -1.319 local terms energy: -187.857956 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -587.527761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806867 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -172.452 Base-Backbone interact. energy: 7.054 local terms energy: -174.885594 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -844.723219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.723219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.109394 (E_RNA) where: Base-Base interactions energy: -601.563 where: short stacking energy: -233.709 Base-Backbone interact. energy: -0.638 local terms energy: -247.907799 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -847.232741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.232741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.492202 (E_RNA) where: Base-Base interactions energy: -609.937 where: short stacking energy: -244.346 Base-Backbone interact. energy: -0.926 local terms energy: -243.629977 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -816.782645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.782645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.045156 (E_RNA) where: Base-Base interactions energy: -564.839 where: short stacking energy: -231.436 Base-Backbone interact. energy: -2.065 local terms energy: -255.141231 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -791.627046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.627046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.018066 (E_RNA) where: Base-Base interactions energy: -561.201 where: short stacking energy: -238.290 Base-Backbone interact. energy: -0.544 local terms energy: -235.273430 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -768.979217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.979217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.554658 (E_RNA) where: Base-Base interactions energy: -539.526 where: short stacking energy: -225.543 Base-Backbone interact. energy: -2.769 local terms energy: -232.259776 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -777.990705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.990705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.934661 (E_RNA) where: Base-Base interactions energy: -560.237 where: short stacking energy: -226.379 Base-Backbone interact. energy: -1.628 local terms energy: -223.069868 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -685.143379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.143379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.779454 (E_RNA) where: Base-Base interactions energy: -476.801 where: short stacking energy: -191.178 Base-Backbone interact. energy: 1.250 local terms energy: -213.228659 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -641.940589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.940589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.747663 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -191.516 Base-Backbone interact. energy: -1.287 local terms energy: -195.171897 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -668.026253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.026253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.503178 (E_RNA) where: Base-Base interactions energy: -471.732 where: short stacking energy: -190.099 Base-Backbone interact. energy: 3.234 local terms energy: -201.005069 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -596.077887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.099759 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -157.647 Base-Backbone interact. energy: 0.681 local terms energy: -180.171087 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -871.255534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.255534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.518796 (E_RNA) where: Base-Base interactions energy: -621.900 where: short stacking energy: -238.070 Base-Backbone interact. energy: -1.224 local terms energy: -253.394919 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -830.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.590785 (E_RNA) where: Base-Base interactions energy: -581.782 where: short stacking energy: -242.836 Base-Backbone interact. energy: -1.023 local terms energy: -253.785428 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -821.026462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.026462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.422598 (E_RNA) where: Base-Base interactions energy: -574.818 where: short stacking energy: -251.094 Base-Backbone interact. energy: -3.195 local terms energy: -248.410145 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -811.475962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.475962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.827055 (E_RNA) where: Base-Base interactions energy: -561.566 where: short stacking energy: -235.673 Base-Backbone interact. energy: -2.530 local terms energy: -252.731349 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -773.698308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.698308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.960909 (E_RNA) where: Base-Base interactions energy: -547.990 where: short stacking energy: -209.520 Base-Backbone interact. energy: -0.951 local terms energy: -231.019209 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -735.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.285824 (E_RNA) where: Base-Base interactions energy: -503.685 where: short stacking energy: -223.860 Base-Backbone interact. energy: -0.967 local terms energy: -236.633779 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -697.181547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.181547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.198885 (E_RNA) where: Base-Base interactions energy: -498.652 where: short stacking energy: -205.530 Base-Backbone interact. energy: -0.226 local terms energy: -201.321103 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -663.404340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.404340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.129628 (E_RNA) where: Base-Base interactions energy: -469.905 where: short stacking energy: -186.686 Base-Backbone interact. energy: -1.542 local terms energy: -192.682528 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -663.214175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.214175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.455956 (E_RNA) where: Base-Base interactions energy: -469.566 where: short stacking energy: -192.938 Base-Backbone interact. energy: -1.072 local terms energy: -193.817668 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -629.562835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.562835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.052991 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -177.221 Base-Backbone interact. energy: -1.386 local terms energy: -191.407197 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -856.535735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.535735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.722753 (E_RNA) where: Base-Base interactions energy: -605.030 where: short stacking energy: -230.087 Base-Backbone interact. energy: -1.100 local terms energy: -257.593093 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -835.650250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.650250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.204578 (E_RNA) where: Base-Base interactions energy: -598.571 where: short stacking energy: -237.549 Base-Backbone interact. energy: -1.286 local terms energy: -241.347903 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -802.724079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.724079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.893674 (E_RNA) where: Base-Base interactions energy: -558.156 where: short stacking energy: -248.153 Base-Backbone interact. energy: -0.497 local terms energy: -250.240491 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -792.036210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.036210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.430806 (E_RNA) where: Base-Base interactions energy: -554.104 where: short stacking energy: -226.336 Base-Backbone interact. energy: 4.573 local terms energy: -246.899953 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -757.848080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.848080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.340642 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -229.661 Base-Backbone interact. energy: -1.281 local terms energy: -233.187084 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -746.720914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.720914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.435936 (E_RNA) where: Base-Base interactions energy: -527.515 where: short stacking energy: -228.561 Base-Backbone interact. energy: -1.104 local terms energy: -222.816850 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -696.375687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.375687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.778804 (E_RNA) where: Base-Base interactions energy: -489.410 where: short stacking energy: -189.496 Base-Backbone interact. energy: -0.893 local terms energy: -208.476167 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -651.709406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.709406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.912440 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.389 local terms energy: -214.808208 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -684.818022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.818022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.090049 (E_RNA) where: Base-Base interactions energy: -491.355 where: short stacking energy: -202.330 Base-Backbone interact. energy: -3.262 local terms energy: -195.473074 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -635.506042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.506042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.567486 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -182.666 Base-Backbone interact. energy: -1.613 local terms energy: -195.222060 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -870.581938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.581938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.081366 (E_RNA) where: Base-Base interactions energy: -607.899 where: short stacking energy: -252.210 Base-Backbone interact. energy: 1.309 local terms energy: -270.491741 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -852.068637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.068637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.343147 (E_RNA) where: Base-Base interactions energy: -612.456 where: short stacking energy: -231.202 Base-Backbone interact. energy: -0.950 local terms energy: -243.936847 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -842.009226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.009226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.713499 (E_RNA) where: Base-Base interactions energy: -588.971 where: short stacking energy: -248.364 Base-Backbone interact. energy: -2.611 local terms energy: -256.131933 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: 5.704 (S_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: 322 Temperature: 1.050000 Total energy: -784.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.647936 (E_RNA) where: Base-Base interactions energy: -553.371 where: short stacking energy: -224.405 Base-Backbone interact. energy: -1.395 local terms energy: -234.882316 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 5.562 (S_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: 322 Temperature: 1.100000 Total energy: -773.606507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.606507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.066069 (E_RNA) where: Base-Base interactions energy: -543.865 where: short stacking energy: -223.457 Base-Backbone interact. energy: -1.383 local terms energy: -232.818983 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -724.315452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.315452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.585237 (E_RNA) where: Base-Base interactions energy: -500.968 where: short stacking energy: -203.928 Base-Backbone interact. energy: -1.092 local terms energy: -227.524797 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -684.269909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.269909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.516100 (E_RNA) where: Base-Base interactions energy: -454.654 where: short stacking energy: -200.878 Base-Backbone interact. energy: -0.378 local terms energy: -231.484351 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -634.644004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.644004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.759397 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.882 local terms energy: -204.187470 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -650.855347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.855347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.171088 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -168.494 Base-Backbone interact. energy: -1.527 local terms energy: -197.790302 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -626.892373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.892373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.728550 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -183.786 Base-Backbone interact. energy: -0.361 local terms energy: -191.283129 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -859.938579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.938579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.727382 (E_RNA) where: Base-Base interactions energy: -595.055 where: short stacking energy: -244.962 Base-Backbone interact. energy: -1.935 local terms energy: -268.737382 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -76.237 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -848.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.590095 (E_RNA) where: Base-Base interactions energy: -596.795 where: short stacking energy: -236.742 Base-Backbone interact. energy: -1.818 local terms energy: -255.976969 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -826.201099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.201099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.573354 (E_RNA) where: Base-Base interactions energy: -561.246 where: short stacking energy: -242.971 Base-Backbone interact. energy: -0.327 local terms energy: -269.000410 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -776.901973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.901973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.754398 (E_RNA) where: Base-Base interactions energy: -542.054 where: short stacking energy: -243.046 Base-Backbone interact. energy: -0.698 local terms energy: -239.003164 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -777.617776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.617776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.814656 (E_RNA) where: Base-Base interactions energy: -550.667 where: short stacking energy: -223.547 Base-Backbone interact. energy: -0.884 local terms energy: -232.264183 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -743.759170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.759170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.195582 (E_RNA) where: Base-Base interactions energy: -531.724 where: short stacking energy: -210.464 Base-Backbone interact. energy: -1.011 local terms energy: -216.460266 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -661.354060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.354060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.591312 (E_RNA) where: Base-Base interactions energy: -461.027 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.172 local terms energy: -201.391761 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -678.592304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.592304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.702469 (E_RNA) where: Base-Base interactions energy: -477.258 where: short stacking energy: -184.809 Base-Backbone interact. energy: -1.024 local terms energy: -202.420361 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -632.887345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.887345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.529268 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -169.823 Base-Backbone interact. energy: -1.466 local terms energy: -202.125338 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -616.316471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.316471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.587004 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.335 local terms energy: -201.888208 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -871.653880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.529255 (E_RNA) where: Base-Base interactions energy: -624.737 where: short stacking energy: -246.005 Base-Backbone interact. energy: -1.928 local terms energy: -249.864747 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: 4.875 (S_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: 324 Temperature: 0.950000 Total energy: -840.170017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.170017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.837551 (E_RNA) where: Base-Base interactions energy: -597.530 where: short stacking energy: -233.064 Base-Backbone interact. energy: -1.045 local terms energy: -247.262804 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 5.668 (S_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: 324 Temperature: 1.000000 Total energy: -824.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.340937 (E_RNA) where: Base-Base interactions energy: -571.368 where: short stacking energy: -244.106 Base-Backbone interact. energy: -2.438 local terms energy: -256.535653 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -787.573868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.573868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.805447 (E_RNA) where: Base-Base interactions energy: -562.962 where: short stacking energy: -241.859 Base-Backbone interact. energy: -0.827 local terms energy: -228.016895 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -769.990885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.990885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.986418 (E_RNA) where: Base-Base interactions energy: -551.666 where: short stacking energy: -239.668 Base-Backbone interact. energy: 2.608 local terms energy: -226.927781 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -738.914821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.914821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.721652 (E_RNA) where: Base-Base interactions energy: -528.580 where: short stacking energy: -212.234 Base-Backbone interact. energy: -0.618 local terms energy: -215.523573 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -712.710310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.710310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548897 (E_RNA) where: Base-Base interactions energy: -507.296 where: short stacking energy: -199.541 Base-Backbone interact. energy: 1.630 local terms energy: -208.882546 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -651.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.331672 (E_RNA) where: Base-Base interactions energy: -455.003 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.838 local terms energy: -196.490163 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -621.101499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.101499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.009649 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -168.422 Base-Backbone interact. energy: 2.622 local terms energy: -188.898185 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -600.375606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.375606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616601 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.743 local terms energy: -185.268221 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -870.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.494065 (E_RNA) where: Base-Base interactions energy: -617.791 where: short stacking energy: -253.427 Base-Backbone interact. energy: -2.011 local terms energy: -255.692031 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -849.765496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.765496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.638761 (E_RNA) where: Base-Base interactions energy: -604.108 where: short stacking energy: -246.440 Base-Backbone interact. energy: -1.386 local terms energy: -251.144693 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: 6.873 (S_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: 325 Temperature: 1.000000 Total energy: -802.492778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031059 (E_RNA) where: Base-Base interactions energy: -560.641 where: short stacking energy: -235.839 Base-Backbone interact. energy: -1.380 local terms energy: -245.009965 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -790.681902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.501631 (E_RNA) where: Base-Base interactions energy: -538.342 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.418 local terms energy: -256.741511 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -762.307336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.307336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.605348 (E_RNA) where: Base-Base interactions energy: -530.476 where: short stacking energy: -231.526 Base-Backbone interact. energy: -1.839 local terms energy: -233.290477 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -740.052002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.052002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.148540 (E_RNA) where: Base-Base interactions energy: -517.661 where: short stacking energy: -198.441 Base-Backbone interact. energy: -0.764 local terms energy: -227.723643 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -688.592067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.592067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.483873 (E_RNA) where: Base-Base interactions energy: -493.931 where: short stacking energy: -183.553 Base-Backbone interact. energy: 0.750 local terms energy: -200.302875 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -664.509570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.509570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.169814 (E_RNA) where: Base-Base interactions energy: -461.852 where: short stacking energy: -185.808 Base-Backbone interact. energy: -0.745 local terms energy: -202.573476 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -610.407621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.407621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656624 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -181.581 Base-Backbone interact. energy: 2.452 local terms energy: -185.652562 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -583.144567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803985 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -165.912 Base-Backbone interact. energy: -1.420 local terms energy: -178.110892 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -872.761421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.761421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.702306 (E_RNA) where: Base-Base interactions energy: -617.296 where: short stacking energy: -244.360 Base-Backbone interact. energy: -0.179 local terms energy: -261.227403 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -841.625581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.625581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.121142 (E_RNA) where: Base-Base interactions energy: -594.110 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.103 local terms energy: -253.908256 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -820.320020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.320020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.350592 (E_RNA) where: Base-Base interactions energy: -576.221 where: short stacking energy: -249.372 Base-Backbone interact. energy: -1.503 local terms energy: -247.626674 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -793.230605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.230605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.548275 (E_RNA) where: Base-Base interactions energy: -546.328 where: short stacking energy: -237.474 Base-Backbone interact. energy: -1.522 local terms energy: -250.697511 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -758.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.069840 (E_RNA) where: Base-Base interactions energy: -530.316 where: short stacking energy: -229.338 Base-Backbone interact. energy: -0.199 local terms energy: -234.554786 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 6.686 (S_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: 326 Temperature: 1.150000 Total energy: -741.132646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.132646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.911082 (E_RNA) where: Base-Base interactions energy: -524.558 where: short stacking energy: -217.713 Base-Backbone interact. energy: -2.332 local terms energy: -219.021718 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -685.882518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.882518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.612282 (E_RNA) where: Base-Base interactions energy: -481.037 where: short stacking energy: -195.965 Base-Backbone interact. energy: -1.242 local terms energy: -207.333204 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -674.049740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.049740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.800229 (E_RNA) where: Base-Base interactions energy: -457.268 where: short stacking energy: -187.888 Base-Backbone interact. energy: -1.226 local terms energy: -216.306510 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -620.856412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.172734 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -179.742 Base-Backbone interact. energy: 4.468 local terms energy: -203.528104 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -600.064763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.705837 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.534 local terms energy: -183.569240 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -867.106101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.106101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.319858 (E_RNA) where: Base-Base interactions energy: -607.857 where: short stacking energy: -234.786 Base-Backbone interact. energy: -1.966 local terms energy: -262.497014 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -860.569203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.569203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.180009 (E_RNA) where: Base-Base interactions energy: -615.225 where: short stacking energy: -246.003 Base-Backbone interact. energy: 0.749 local terms energy: -250.704222 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -800.286312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.286312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.711808 (E_RNA) where: Base-Base interactions energy: -549.045 where: short stacking energy: -231.616 Base-Backbone interact. energy: -1.011 local terms energy: -254.655627 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -799.789123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.789123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.684761 (E_RNA) where: Base-Base interactions energy: -550.937 where: short stacking energy: -239.556 Base-Backbone interact. energy: -0.812 local terms energy: -253.934921 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -74.660 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -768.130484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.130484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.478453 (E_RNA) where: Base-Base interactions energy: -558.021 where: short stacking energy: -224.809 Base-Backbone interact. energy: 1.464 local terms energy: -217.921446 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -729.218225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.218225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.608915 (E_RNA) where: Base-Base interactions energy: -518.651 where: short stacking energy: -210.480 Base-Backbone interact. energy: -1.928 local terms energy: -214.029959 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -723.491763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.491763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.966575 (E_RNA) where: Base-Base interactions energy: -512.722 where: short stacking energy: -217.516 Base-Backbone interact. energy: -1.175 local terms energy: -212.070110 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -638.022613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.022613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.499164 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -164.284 Base-Backbone interact. energy: 1.267 local terms energy: -204.523101 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -645.698874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.698874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.854712 (E_RNA) where: Base-Base interactions energy: -450.878 where: short stacking energy: -172.409 Base-Backbone interact. energy: 0.118 local terms energy: -196.094831 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -577.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554058 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.835 local terms energy: -175.404040 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -878.335105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.335105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.047676 (E_RNA) where: Base-Base interactions energy: -624.571 where: short stacking energy: -267.655 Base-Backbone interact. energy: 2.849 local terms energy: -262.325257 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -860.190085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.190085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.662843 (E_RNA) where: Base-Base interactions energy: -614.106 where: short stacking energy: -243.405 Base-Backbone interact. energy: -1.879 local terms energy: -250.677221 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -802.446710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.446710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.151991 (E_RNA) where: Base-Base interactions energy: -562.691 where: short stacking energy: -225.634 Base-Backbone interact. energy: -2.633 local terms energy: -241.828340 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -787.817683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.817683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.796357 (E_RNA) where: Base-Base interactions energy: -548.562 where: short stacking energy: -241.097 Base-Backbone interact. energy: -1.820 local terms energy: -243.414627 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -783.357839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.357839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.715450 (E_RNA) where: Base-Base interactions energy: -561.935 where: short stacking energy: -244.582 Base-Backbone interact. energy: -1.299 local terms energy: -226.480629 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -696.989064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.989064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.906880 (E_RNA) where: Base-Base interactions energy: -506.345 where: short stacking energy: -211.275 Base-Backbone interact. energy: 0.351 local terms energy: -192.912223 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -679.057822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.985437 (E_RNA) where: Base-Base interactions energy: -470.113 where: short stacking energy: -185.940 Base-Backbone interact. energy: -0.867 local terms energy: -210.005624 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -668.549089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.549089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.986778 (E_RNA) where: Base-Base interactions energy: -466.353 where: short stacking energy: -198.482 Base-Backbone interact. energy: -0.238 local terms energy: -202.395492 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -606.503325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172222 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -166.111 Base-Backbone interact. energy: 2.469 local terms energy: -192.900999 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -588.009311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822279 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -157.802 Base-Backbone interact. energy: -1.643 local terms energy: -176.820534 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -861.103812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.103812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.437947 (E_RNA) where: Base-Base interactions energy: -611.866 where: short stacking energy: -245.318 Base-Backbone interact. energy: -1.156 local terms energy: -254.416642 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -867.435855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.435855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.630600 (E_RNA) where: Base-Base interactions energy: -606.417 where: short stacking energy: -240.894 Base-Backbone interact. energy: -1.838 local terms energy: -264.374893 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -803.561104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.561104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.515764 (E_RNA) where: Base-Base interactions energy: -568.904 where: short stacking energy: -221.991 Base-Backbone interact. energy: -1.077 local terms energy: -238.534580 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -811.105325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.105325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.213499 (E_RNA) where: Base-Base interactions energy: -564.850 where: short stacking energy: -248.884 Base-Backbone interact. energy: 0.596 local terms energy: -252.959975 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -779.010456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.010456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.247068 (E_RNA) where: Base-Base interactions energy: -549.447 where: short stacking energy: -227.926 Base-Backbone interact. energy: -1.708 local terms energy: -236.092053 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -738.958775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.958775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.594711 (E_RNA) where: Base-Base interactions energy: -510.526 where: short stacking energy: -203.158 Base-Backbone interact. energy: -1.042 local terms energy: -229.027035 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -672.564484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.564484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.148632 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -185.673 Base-Backbone interact. energy: -2.147 local terms energy: -206.709617 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -640.633294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.633294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.617974 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.873 local terms energy: -202.241478 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -632.457095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.457095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.235371 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -182.987 Base-Backbone interact. energy: -1.715 local terms energy: -209.156568 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -567.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.168290 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -160.755 Base-Backbone interact. energy: 0.608 local terms energy: -160.585924 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.560 (S_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: 330 Temperature: 0.900000 Total energy: -859.598146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.598146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.196127 (E_RNA) where: Base-Base interactions energy: -608.658 where: short stacking energy: -228.989 Base-Backbone interact. energy: -1.964 local terms energy: -254.574076 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -855.920083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.886077 (E_RNA) where: Base-Base interactions energy: -604.046 where: short stacking energy: -234.547 Base-Backbone interact. energy: -3.148 local terms energy: -253.692264 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -791.105320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.105320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.313162 (E_RNA) where: Base-Base interactions energy: -561.136 where: short stacking energy: -231.951 Base-Backbone interact. energy: -0.957 local terms energy: -235.219577 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -805.647577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.647577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.963091 (E_RNA) where: Base-Base interactions energy: -549.430 where: short stacking energy: -223.526 Base-Backbone interact. energy: -0.782 local terms energy: -260.750970 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -753.734615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.734615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.508204 (E_RNA) where: Base-Base interactions energy: -529.010 where: short stacking energy: -211.559 Base-Backbone interact. energy: -0.896 local terms energy: -228.602323 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -746.818799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.818799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.579353 (E_RNA) where: Base-Base interactions energy: -531.631 where: short stacking energy: -210.462 Base-Backbone interact. energy: 1.486 local terms energy: -217.434997 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -670.959801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.959801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.743858 (E_RNA) where: Base-Base interactions energy: -478.005 where: short stacking energy: -188.784 Base-Backbone interact. energy: -0.575 local terms energy: -193.163295 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -647.252879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.252879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.583088 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -186.365 Base-Backbone interact. energy: 0.855 local terms energy: -203.278716 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -593.385208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439386 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -150.794 Base-Backbone interact. energy: -2.215 local terms energy: -171.979372 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -568.429269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744096 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.555 local terms energy: -161.782074 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -850.496974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.353010 (E_RNA) where: Base-Base interactions energy: -593.880 where: short stacking energy: -236.651 Base-Backbone interact. energy: -0.052 local terms energy: -261.420774 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 4.856 (S_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: 331 Temperature: 0.950000 Total energy: -858.731201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.731201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.201188 (E_RNA) where: Base-Base interactions energy: -602.475 where: short stacking energy: -238.079 Base-Backbone interact. energy: -2.205 local terms energy: -259.521154 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -803.609253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.609253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.309765 (E_RNA) where: Base-Base interactions energy: -561.780 where: short stacking energy: -230.626 Base-Backbone interact. energy: -1.226 local terms energy: -247.303964 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -64.774 Dist. restrs. and SS energy: 6.701 (S_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: 331 Temperature: 1.050000 Total energy: -788.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.294038 (E_RNA) where: Base-Base interactions energy: -557.237 where: short stacking energy: -215.836 Base-Backbone interact. energy: -1.327 local terms energy: -236.729648 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -782.626588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.626588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.163318 (E_RNA) where: Base-Base interactions energy: -558.027 where: short stacking energy: -227.957 Base-Backbone interact. energy: -2.920 local terms energy: -227.217130 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -758.805379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.805379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.178924 (E_RNA) where: Base-Base interactions energy: -535.576 where: short stacking energy: -220.995 Base-Backbone interact. energy: -0.106 local terms energy: -224.496792 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -687.764607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.764607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.973687 (E_RNA) where: Base-Base interactions energy: -476.704 where: short stacking energy: -177.145 Base-Backbone interact. energy: 1.041 local terms energy: -213.310459 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -623.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.151606 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.881 local terms energy: -216.445462 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -604.518225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.467748 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.705 local terms energy: -208.008187 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -588.087664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968217 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.518 local terms energy: -179.566890 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -867.918075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.918075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.768304 (E_RNA) where: Base-Base interactions energy: -613.222 where: short stacking energy: -241.017 Base-Backbone interact. energy: -0.351 local terms energy: -262.195674 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -853.792029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.792029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.580663 (E_RNA) where: Base-Base interactions energy: -613.958 where: short stacking energy: -242.611 Base-Backbone interact. energy: -1.631 local terms energy: -243.991561 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -809.311528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.311528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.286905 (E_RNA) where: Base-Base interactions energy: -566.474 where: short stacking energy: -242.036 Base-Backbone interact. energy: -0.890 local terms energy: -247.923390 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -790.093055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.093055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.417896 (E_RNA) where: Base-Base interactions energy: -553.744 where: short stacking energy: -227.713 Base-Backbone interact. energy: 1.083 local terms energy: -242.756312 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -757.222809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.222809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.368005 (E_RNA) where: Base-Base interactions energy: -521.822 where: short stacking energy: -210.836 Base-Backbone interact. energy: -0.342 local terms energy: -241.203741 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -740.666232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.666232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.888823 (E_RNA) where: Base-Base interactions energy: -517.392 where: short stacking energy: -200.515 Base-Backbone interact. energy: -1.006 local terms energy: -226.490997 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -679.524965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.524965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.944225 (E_RNA) where: Base-Base interactions energy: -459.747 where: short stacking energy: -192.984 Base-Backbone interact. energy: -1.846 local terms energy: -219.351171 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -652.364051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.364051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.570876 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -177.950 Base-Backbone interact. energy: -1.011 local terms energy: -201.829119 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -620.692670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.692670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.094212 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -180.198 Base-Backbone interact. energy: 1.665 local terms energy: -195.447669 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -563.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162616 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.774 local terms energy: -176.752636 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -858.733538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.733538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.831568 (E_RNA) where: Base-Base interactions energy: -603.110 where: short stacking energy: -245.207 Base-Backbone interact. energy: -4.341 local terms energy: -257.380452 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -862.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.102004 (E_RNA) where: Base-Base interactions energy: -616.492 where: short stacking energy: -234.067 Base-Backbone interact. energy: -1.889 local terms energy: -249.721348 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -823.618706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.618706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.579337 (E_RNA) where: Base-Base interactions energy: -576.407 where: short stacking energy: -241.350 Base-Backbone interact. energy: -0.819 local terms energy: -253.352994 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 6.961 (S_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: 333 Temperature: 1.050000 Total energy: -790.910646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.910646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.616088 (E_RNA) where: Base-Base interactions energy: -544.489 where: short stacking energy: -232.288 Base-Backbone interact. energy: -0.905 local terms energy: -253.222154 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -751.028508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.028508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.065069 (E_RNA) where: Base-Base interactions energy: -527.992 where: short stacking energy: -215.896 Base-Backbone interact. energy: -1.153 local terms energy: -226.919731 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -694.502163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.502163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.247766 (E_RNA) where: Base-Base interactions energy: -487.119 where: short stacking energy: -209.214 Base-Backbone interact. energy: -1.999 local terms energy: -206.130091 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -731.859027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.859027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.702386 (E_RNA) where: Base-Base interactions energy: -517.145 where: short stacking energy: -204.710 Base-Backbone interact. energy: -1.608 local terms energy: -213.950180 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -647.736097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.736097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.328378 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -184.420 Base-Backbone interact. energy: -0.893 local terms energy: -182.117989 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -606.854280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387063 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.470 local terms energy: -183.256037 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -563.645023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939751 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.147 local terms energy: -170.839959 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -845.789131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.789131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.727125 (E_RNA) where: Base-Base interactions energy: -598.855 where: short stacking energy: -232.550 Base-Backbone interact. energy: -2.218 local terms energy: -250.653795 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -838.585371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.585371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.167016 (E_RNA) where: Base-Base interactions energy: -585.592 where: short stacking energy: -225.267 Base-Backbone interact. energy: 0.020 local terms energy: -258.595202 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 5.582 (S_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: 334 Temperature: 1.000000 Total energy: -807.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.258620 (E_RNA) where: Base-Base interactions energy: -564.893 where: short stacking energy: -220.722 Base-Backbone interact. energy: -2.045 local terms energy: -247.320548 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -820.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.279229 (E_RNA) where: Base-Base interactions energy: -587.535 where: short stacking energy: -223.755 Base-Backbone interact. energy: -0.076 local terms energy: -241.668925 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -767.850627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.850627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.021396 (E_RNA) where: Base-Base interactions energy: -532.898 where: short stacking energy: -223.765 Base-Backbone interact. energy: 0.246 local terms energy: -241.369060 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -701.640407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.640407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.755261 (E_RNA) where: Base-Base interactions energy: -497.668 where: short stacking energy: -208.518 Base-Backbone interact. energy: -0.731 local terms energy: -204.355968 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -707.999078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.999078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.714895 (E_RNA) where: Base-Base interactions energy: -512.429 where: short stacking energy: -194.433 Base-Backbone interact. energy: -1.466 local terms energy: -194.820027 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -663.805920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.805920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.201290 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.287 local terms energy: -218.835893 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -604.084951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.084951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743193 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -177.972 Base-Backbone interact. energy: -1.137 local terms energy: -180.910601 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -565.253908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123578 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.781 local terms energy: -192.501547 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -838.201560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.201560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.191965 (E_RNA) where: Base-Base interactions energy: -587.227 where: short stacking energy: -229.972 Base-Backbone interact. energy: -0.831 local terms energy: -256.133653 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -72.326 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -849.315248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.315248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.319459 (E_RNA) where: Base-Base interactions energy: -604.335 where: short stacking energy: -227.159 Base-Backbone interact. energy: -1.415 local terms energy: -249.568893 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -805.932230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.932230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.550429 (E_RNA) where: Base-Base interactions energy: -560.142 where: short stacking energy: -235.537 Base-Backbone interact. energy: 0.010 local terms energy: -252.418400 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -795.465921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.465921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.592388 (E_RNA) where: Base-Base interactions energy: -559.679 where: short stacking energy: -218.246 Base-Backbone interact. energy: -0.104 local terms energy: -240.809109 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -756.923467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.923467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.152354 (E_RNA) where: Base-Base interactions energy: -519.386 where: short stacking energy: -232.855 Base-Backbone interact. energy: -2.046 local terms energy: -240.720249 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -723.728550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.728550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.269167 (E_RNA) where: Base-Base interactions energy: -522.370 where: short stacking energy: -190.516 Base-Backbone interact. energy: 3.833 local terms energy: -205.732580 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -687.762913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.762913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.202008 (E_RNA) where: Base-Base interactions energy: -483.695 where: short stacking energy: -189.291 Base-Backbone interact. energy: 1.124 local terms energy: -206.630986 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -632.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.445434 (E_RNA) where: Base-Base interactions energy: -453.140 where: short stacking energy: -170.192 Base-Backbone interact. energy: 4.761 local terms energy: -185.066439 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -594.415998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650448 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -166.418 Base-Backbone interact. energy: 0.045 local terms energy: -209.820279 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -570.134854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.930024 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -158.438 Base-Backbone interact. energy: 3.752 local terms energy: -191.314883 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 8.795 (S_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: 336 Temperature: 0.900000 Total energy: -864.156826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.156826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.609471 (E_RNA) where: Base-Base interactions energy: -611.163 where: short stacking energy: -243.335 Base-Backbone interact. energy: 0.496 local terms energy: -258.943071 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -821.181093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.181093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.594479 (E_RNA) where: Base-Base interactions energy: -577.840 where: short stacking energy: -233.265 Base-Backbone interact. energy: 0.049 local terms energy: -249.803516 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -825.433051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.191130 (E_RNA) where: Base-Base interactions energy: -567.984 where: short stacking energy: -233.892 Base-Backbone interact. energy: -0.990 local terms energy: -262.217326 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -69.992 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -790.303721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.690259 (E_RNA) where: Base-Base interactions energy: -553.576 where: short stacking energy: -223.549 Base-Backbone interact. energy: -0.955 local terms energy: -245.159409 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -767.153413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.153413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.695278 (E_RNA) where: Base-Base interactions energy: -544.464 where: short stacking energy: -217.664 Base-Backbone interact. energy: -1.316 local terms energy: -221.915602 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -747.169220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.169220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.673812 (E_RNA) where: Base-Base interactions energy: -510.299 where: short stacking energy: -203.264 Base-Backbone interact. energy: -1.369 local terms energy: -241.005609 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -720.486939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.486939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.846171 (E_RNA) where: Base-Base interactions energy: -509.670 where: short stacking energy: -221.567 Base-Backbone interact. energy: -2.107 local terms energy: -210.068399 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -647.380800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.380800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.414484 (E_RNA) where: Base-Base interactions energy: -446.760 where: short stacking energy: -192.050 Base-Backbone interact. energy: -0.667 local terms energy: -200.987808 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -591.925818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902211 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -166.141 Base-Backbone interact. energy: 0.587 local terms energy: -200.694012 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -568.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765203 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -160.848 Base-Backbone interact. energy: 2.804 local terms energy: -187.163669 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -875.174757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.174757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.797799 (E_RNA) where: Base-Base interactions energy: -620.031 where: short stacking energy: -255.120 Base-Backbone interact. energy: -1.727 local terms energy: -258.039709 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -838.178606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.178606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.847575 (E_RNA) where: Base-Base interactions energy: -573.566 where: short stacking energy: -249.404 Base-Backbone interact. energy: -0.760 local terms energy: -268.521531 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -816.277143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.277143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.578543 (E_RNA) where: Base-Base interactions energy: -570.660 where: short stacking energy: -229.090 Base-Backbone interact. energy: -0.684 local terms energy: -251.234593 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -783.549826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.549826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.300182 (E_RNA) where: Base-Base interactions energy: -550.403 where: short stacking energy: -217.421 Base-Backbone interact. energy: -0.243 local terms energy: -233.653977 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -778.359006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.359006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.063161 (E_RNA) where: Base-Base interactions energy: -544.181 where: short stacking energy: -228.323 Base-Backbone interact. energy: -1.860 local terms energy: -240.022558 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -762.658062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.658062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.759144 (E_RNA) where: Base-Base interactions energy: -540.661 where: short stacking energy: -226.240 Base-Backbone interact. energy: -1.688 local terms energy: -226.410032 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -686.898384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.898384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.373061 (E_RNA) where: Base-Base interactions energy: -471.599 where: short stacking energy: -185.062 Base-Backbone interact. energy: 0.168 local terms energy: -216.942120 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -633.483096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.483096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.457381 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -187.822 Base-Backbone interact. energy: 0.696 local terms energy: -187.022283 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -612.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.229678 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -177.108 Base-Backbone interact. energy: -1.228 local terms energy: -183.945296 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -548.863543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443820 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.228 local terms energy: -182.691402 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -872.371963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.371963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.380211 (E_RNA) where: Base-Base interactions energy: -619.366 where: short stacking energy: -243.150 Base-Backbone interact. energy: -3.383 local terms energy: -254.631757 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -848.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.601536 (E_RNA) where: Base-Base interactions energy: -590.804 where: short stacking energy: -252.289 Base-Backbone interact. energy: -0.632 local terms energy: -264.165584 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -812.254304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.254304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.715427 (E_RNA) where: Base-Base interactions energy: -576.504 where: short stacking energy: -247.711 Base-Backbone interact. energy: -0.065 local terms energy: -242.146966 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -797.745424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.745424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.273147 (E_RNA) where: Base-Base interactions energy: -565.068 where: short stacking energy: -218.402 Base-Backbone interact. energy: -1.851 local terms energy: -231.353949 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -778.852192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.852192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.058352 (E_RNA) where: Base-Base interactions energy: -550.493 where: short stacking energy: -223.305 Base-Backbone interact. energy: -0.642 local terms energy: -232.923391 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 5.206 (S_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: 338 Temperature: 1.150000 Total energy: -754.074495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.074495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.804091 (E_RNA) where: Base-Base interactions energy: -527.549 where: short stacking energy: -215.083 Base-Backbone interact. energy: -1.418 local terms energy: -231.836562 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -695.973352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.973352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.573718 (E_RNA) where: Base-Base interactions energy: -493.376 where: short stacking energy: -196.055 Base-Backbone interact. energy: -0.995 local terms energy: -202.203492 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -638.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.734523 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -179.242 Base-Backbone interact. energy: -1.388 local terms energy: -199.620317 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -589.414979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282965 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -175.557 Base-Backbone interact. energy: -0.366 local terms energy: -192.064246 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -573.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913793 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -166.627 Base-Backbone interact. energy: -1.319 local terms energy: -164.706972 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -887.143498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.143498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.104189 (E_RNA) where: Base-Base interactions energy: -620.243 where: short stacking energy: -252.344 Base-Backbone interact. energy: -1.820 local terms energy: -270.040413 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -71.715 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -830.833246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.833246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.701325 (E_RNA) where: Base-Base interactions energy: -581.758 where: short stacking energy: -244.549 Base-Backbone interact. energy: -1.265 local terms energy: -253.678198 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: 5.868 (S_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: 339 Temperature: 1.000000 Total energy: -804.049128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.049128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.790545 (E_RNA) where: Base-Base interactions energy: -558.836 where: short stacking energy: -229.888 Base-Backbone interact. energy: -1.010 local terms energy: -250.944644 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -70.508 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -788.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.330438 (E_RNA) where: Base-Base interactions energy: -541.752 where: short stacking energy: -225.096 Base-Backbone interact. energy: -1.687 local terms energy: -249.891044 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -758.227196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.227196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.274406 (E_RNA) where: Base-Base interactions energy: -535.332 where: short stacking energy: -205.808 Base-Backbone interact. energy: 6.833 local terms energy: -230.775275 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -731.863712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.863712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.821696 (E_RNA) where: Base-Base interactions energy: -508.186 where: short stacking energy: -204.985 Base-Backbone interact. energy: -1.106 local terms energy: -223.529626 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -739.166120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.166120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.637387 (E_RNA) where: Base-Base interactions energy: -526.739 where: short stacking energy: -210.815 Base-Backbone interact. energy: -1.608 local terms energy: -216.290773 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -649.302017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.302017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.134934 (E_RNA) where: Base-Base interactions energy: -456.677 where: short stacking energy: -201.163 Base-Backbone interact. energy: -0.583 local terms energy: -192.874832 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -600.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785713 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.205 local terms energy: -170.507165 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -590.806720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165071 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.905 local terms energy: -190.247458 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -862.521858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.521858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.013489 (E_RNA) where: Base-Base interactions energy: -614.615 where: short stacking energy: -248.788 Base-Backbone interact. energy: -2.441 local terms energy: -252.957556 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -855.432079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.432079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.037088 (E_RNA) where: Base-Base interactions energy: -612.758 where: short stacking energy: -242.766 Base-Backbone interact. energy: 3.505 local terms energy: -250.784872 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -809.532721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.532721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.827090 (E_RNA) where: Base-Base interactions energy: -571.365 where: short stacking energy: -218.261 Base-Backbone interact. energy: -0.285 local terms energy: -244.177336 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -783.565452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.580242 (E_RNA) where: Base-Base interactions energy: -546.264 where: short stacking energy: -217.954 Base-Backbone interact. energy: -1.074 local terms energy: -241.242003 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -777.740629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.740629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.385053 (E_RNA) where: Base-Base interactions energy: -555.197 where: short stacking energy: -215.899 Base-Backbone interact. energy: 3.134 local terms energy: -226.321505 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -753.463013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.463013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.947755 (E_RNA) where: Base-Base interactions energy: -539.174 where: short stacking energy: -235.730 Base-Backbone interact. energy: -1.804 local terms energy: -214.970062 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -728.348973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.348973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.610901 (E_RNA) where: Base-Base interactions energy: -509.755 where: short stacking energy: -210.691 Base-Backbone interact. energy: 0.571 local terms energy: -222.426714 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -641.669645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.669645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.261631 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.745 local terms energy: -202.228298 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -605.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772561 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -189.833 Base-Backbone interact. energy: -1.244 local terms energy: -186.444493 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -583.218891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310543 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -160.595 Base-Backbone interact. energy: -1.964 local terms energy: -208.281883 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -866.107035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.107035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.142002 (E_RNA) where: Base-Base interactions energy: -604.294 where: short stacking energy: -246.721 Base-Backbone interact. energy: -0.874 local terms energy: -267.974207 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -869.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.949786 (E_RNA) where: Base-Base interactions energy: -617.536 where: short stacking energy: -236.195 Base-Backbone interact. energy: -1.632 local terms energy: -255.781011 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -814.282695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.282695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.805533 (E_RNA) where: Base-Base interactions energy: -583.173 where: short stacking energy: -239.523 Base-Backbone interact. energy: -0.586 local terms energy: -236.046764 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -800.169137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.169137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.410881 (E_RNA) where: Base-Base interactions energy: -554.737 where: short stacking energy: -222.458 Base-Backbone interact. energy: -2.952 local terms energy: -243.722381 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -767.900142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.900142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.798559 (E_RNA) where: Base-Base interactions energy: -544.353 where: short stacking energy: -219.259 Base-Backbone interact. energy: 1.906 local terms energy: -230.352306 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -749.433972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.433972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.478527 (E_RNA) where: Base-Base interactions energy: -527.224 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.074 local terms energy: -225.180494 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -717.865354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.865354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.870266 (E_RNA) where: Base-Base interactions energy: -516.254 where: short stacking energy: -218.363 Base-Backbone interact. energy: 0.531 local terms energy: -205.146735 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -658.678135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.678135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.689273 (E_RNA) where: Base-Base interactions energy: -462.132 where: short stacking energy: -191.494 Base-Backbone interact. energy: -0.299 local terms energy: -199.257471 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -613.856001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.856001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.207339 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -164.232 Base-Backbone interact. energy: 0.649 local terms energy: -190.830599 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -565.796235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659731 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -150.923 Base-Backbone interact. energy: -1.947 local terms energy: -175.996361 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -870.894890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.894890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.171697 (E_RNA) where: Base-Base interactions energy: -614.303 where: short stacking energy: -250.616 Base-Backbone interact. energy: 0.626 local terms energy: -262.494294 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -860.570324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.570324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.506766 (E_RNA) where: Base-Base interactions energy: -606.371 where: short stacking energy: -247.102 Base-Backbone interact. energy: -1.023 local terms energy: -259.113167 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 5.936 (S_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: 342 Temperature: 1.000000 Total energy: -863.400761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.400761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.549444 (E_RNA) where: Base-Base interactions energy: -609.241 where: short stacking energy: -248.166 Base-Backbone interact. energy: -2.293 local terms energy: -257.015687 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -771.409979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.409979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.068259 (E_RNA) where: Base-Base interactions energy: -548.163 where: short stacking energy: -219.358 Base-Backbone interact. energy: -2.299 local terms energy: -221.605635 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -755.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.413223 (E_RNA) where: Base-Base interactions energy: -520.413 where: short stacking energy: -226.436 Base-Backbone interact. energy: -1.257 local terms energy: -235.743410 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -748.893409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.893409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.531582 (E_RNA) where: Base-Base interactions energy: -524.292 where: short stacking energy: -223.993 Base-Backbone interact. energy: -1.165 local terms energy: -228.074591 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -742.091118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.091118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.650292 (E_RNA) where: Base-Base interactions energy: -523.926 where: short stacking energy: -225.161 Base-Backbone interact. energy: -0.508 local terms energy: -220.215669 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -654.405157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.405157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.273882 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -181.030 Base-Backbone interact. energy: 1.883 local terms energy: -220.616388 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -628.479350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.479350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.817796 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -167.701 Base-Backbone interact. energy: -1.430 local terms energy: -212.105866 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -623.535954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.535954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.352240 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -187.299 Base-Backbone interact. energy: -1.649 local terms energy: -172.237163 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -863.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.988339 (E_RNA) where: Base-Base interactions energy: -604.016 where: short stacking energy: -237.725 Base-Backbone interact. energy: 1.366 local terms energy: -266.338147 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -855.944060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.944060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.894136 (E_RNA) where: Base-Base interactions energy: -600.023 where: short stacking energy: -251.044 Base-Backbone interact. energy: -0.946 local terms energy: -260.924450 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 5.950 (S_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: 343 Temperature: 1.000000 Total energy: -830.942834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.942834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.267074 (E_RNA) where: Base-Base interactions energy: -583.823 where: short stacking energy: -228.925 Base-Backbone interact. energy: -1.690 local terms energy: -250.753790 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -806.151302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.151302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.445431 (E_RNA) where: Base-Base interactions energy: -564.778 where: short stacking energy: -230.622 Base-Backbone interact. energy: 0.047 local terms energy: -242.714033 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -737.001567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.001567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.130593 (E_RNA) where: Base-Base interactions energy: -507.427 where: short stacking energy: -209.960 Base-Backbone interact. energy: 1.572 local terms energy: -233.276529 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -721.492415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.492415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.061530 (E_RNA) where: Base-Base interactions energy: -505.205 where: short stacking energy: -207.562 Base-Backbone interact. energy: -1.346 local terms energy: -220.510810 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -720.222568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.222568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.960331 (E_RNA) where: Base-Base interactions energy: -507.999 where: short stacking energy: -203.048 Base-Backbone interact. energy: -1.674 local terms energy: -211.287341 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -687.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.722091 (E_RNA) where: Base-Base interactions energy: -486.708 where: short stacking energy: -200.280 Base-Backbone interact. energy: 1.652 local terms energy: -205.666407 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -600.437189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525740 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -162.907 Base-Backbone interact. energy: 6.271 local terms energy: -194.622631 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -595.809001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687566 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -158.118 Base-Backbone interact. energy: -1.066 local terms energy: -208.328754 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 4.879 (S_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: 344 Temperature: 0.900000 Total energy: -863.104219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.104219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.753670 (E_RNA) where: Base-Base interactions energy: -602.868 where: short stacking energy: -244.346 Base-Backbone interact. energy: -1.194 local terms energy: -264.691521 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -75.672 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -850.237884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.237884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.812785 (E_RNA) where: Base-Base interactions energy: -588.530 where: short stacking energy: -236.408 Base-Backbone interact. energy: -1.168 local terms energy: -267.114270 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -828.283718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.283718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.560740 (E_RNA) where: Base-Base interactions energy: -603.332 where: short stacking energy: -240.983 Base-Backbone interact. energy: 5.411 local terms energy: -235.640377 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -760.227159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.227159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.655708 (E_RNA) where: Base-Base interactions energy: -529.073 where: short stacking energy: -213.886 Base-Backbone interact. energy: -1.862 local terms energy: -230.720846 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -752.915533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.915533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.702425 (E_RNA) where: Base-Base interactions energy: -528.576 where: short stacking energy: -227.540 Base-Backbone interact. energy: -0.348 local terms energy: -228.779132 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -721.617815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.055151 (E_RNA) where: Base-Base interactions energy: -503.980 where: short stacking energy: -216.575 Base-Backbone interact. energy: -0.847 local terms energy: -219.228429 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -709.648192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.648192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.840710 (E_RNA) where: Base-Base interactions energy: -490.718 where: short stacking energy: -204.397 Base-Backbone interact. energy: 0.104 local terms energy: -221.227293 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -693.323355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.323355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.638746 (E_RNA) where: Base-Base interactions energy: -468.768 where: short stacking energy: -181.291 Base-Backbone interact. energy: -0.169 local terms energy: -224.702540 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -602.468736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234281 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -174.903 Base-Backbone interact. energy: -2.277 local terms energy: -179.236017 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -579.386624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469388 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -150.865 Base-Backbone interact. energy: -1.013 local terms energy: -173.638840 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 2.083 (S_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: 345 Temperature: 0.900000 Total energy: -872.508122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.508122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.601895 (E_RNA) where: Base-Base interactions energy: -624.977 where: short stacking energy: -250.658 Base-Backbone interact. energy: -1.497 local terms energy: -252.127820 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -846.269530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.269530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.319502 (E_RNA) where: Base-Base interactions energy: -591.188 where: short stacking energy: -242.214 Base-Backbone interact. energy: -1.143 local terms energy: -259.988470 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -839.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.939325 (E_RNA) where: Base-Base interactions energy: -590.398 where: short stacking energy: -234.485 Base-Backbone interact. energy: -1.252 local terms energy: -254.289381 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -757.269326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.269326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.216507 (E_RNA) where: Base-Base interactions energy: -526.460 where: short stacking energy: -212.510 Base-Backbone interact. energy: -2.087 local terms energy: -233.669672 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 4.947 (S_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: -738.068087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.068087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.819390 (E_RNA) where: Base-Base interactions energy: -511.474 where: short stacking energy: -210.245 Base-Backbone interact. energy: -0.222 local terms energy: -228.123374 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -742.586813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.586813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.082456 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -213.067 Base-Backbone interact. energy: -0.487 local terms energy: -220.947638 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -675.669065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.669065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.757701 (E_RNA) where: Base-Base interactions energy: -470.172 where: short stacking energy: -191.821 Base-Backbone interact. energy: -0.975 local terms energy: -205.611401 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -656.249795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.249795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.354831 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -189.454 Base-Backbone interact. energy: -1.101 local terms energy: -211.688714 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -593.248101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108070 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -158.043 Base-Backbone interact. energy: 0.640 local terms energy: -184.333668 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -604.754305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.754305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749429 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -162.382 Base-Backbone interact. energy: 0.212 local terms energy: -174.095205 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 1.995 (S_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: 346 Temperature: 0.900000 Total energy: -871.384735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.384735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.408971 (E_RNA) where: Base-Base interactions energy: -613.337 where: short stacking energy: -256.928 Base-Backbone interact. energy: -0.009 local terms energy: -264.063066 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -845.803509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.803509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.039468 (E_RNA) where: Base-Base interactions energy: -587.931 where: short stacking energy: -241.395 Base-Backbone interact. energy: -2.128 local terms energy: -259.980985 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -848.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.637977 (E_RNA) where: Base-Base interactions energy: -597.371 where: short stacking energy: -240.514 Base-Backbone interact. energy: -2.040 local terms energy: -255.226494 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -765.882362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.882362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.713777 (E_RNA) where: Base-Base interactions energy: -526.728 where: short stacking energy: -222.025 Base-Backbone interact. energy: -2.027 local terms energy: -241.958676 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -738.394246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.394246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.246155 (E_RNA) where: Base-Base interactions energy: -526.051 where: short stacking energy: -200.964 Base-Backbone interact. energy: -0.970 local terms energy: -213.225281 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -725.853960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.853960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.486795 (E_RNA) where: Base-Base interactions energy: -514.873 where: short stacking energy: -208.426 Base-Backbone interact. energy: -0.879 local terms energy: -210.734869 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -674.545739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.545739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.480607 (E_RNA) where: Base-Base interactions energy: -468.799 where: short stacking energy: -187.189 Base-Backbone interact. energy: -0.107 local terms energy: -206.574967 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -671.134622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.134622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.263171 (E_RNA) where: Base-Base interactions energy: -482.222 where: short stacking energy: -187.460 Base-Backbone interact. energy: -1.506 local terms energy: -193.534382 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -625.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.303494 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -178.991 Base-Backbone interact. energy: 2.280 local terms energy: -194.236730 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -570.033026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600954 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -148.660 Base-Backbone interact. energy: 1.851 local terms energy: -192.507076 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -861.876114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.876114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.940964 (E_RNA) where: Base-Base interactions energy: -599.490 where: short stacking energy: -256.471 Base-Backbone interact. energy: -1.849 local terms energy: -266.602669 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -860.989980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.989980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.918974 (E_RNA) where: Base-Base interactions energy: -606.767 where: short stacking energy: -252.450 Base-Backbone interact. energy: -0.644 local terms energy: -258.507637 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: 4.929 (S_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: 347 Temperature: 1.000000 Total energy: -829.941201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.941201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.130962 (E_RNA) where: Base-Base interactions energy: -589.551 where: short stacking energy: -230.863 Base-Backbone interact. energy: -1.131 local terms energy: -246.448782 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -797.391845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.391845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.953848 (E_RNA) where: Base-Base interactions energy: -565.288 where: short stacking energy: -238.523 Base-Backbone interact. energy: -0.738 local terms energy: -233.927519 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -750.878394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.878394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.816895 (E_RNA) where: Base-Base interactions energy: -510.619 where: short stacking energy: -197.055 Base-Backbone interact. energy: -2.639 local terms energy: -242.559466 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -739.481092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.481092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.995897 (E_RNA) where: Base-Base interactions energy: -518.252 where: short stacking energy: -212.790 Base-Backbone interact. energy: -1.845 local terms energy: -220.899287 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -667.969984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.969984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.535240 (E_RNA) where: Base-Base interactions energy: -464.492 where: short stacking energy: -193.368 Base-Backbone interact. energy: 1.042 local terms energy: -211.085818 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -678.044505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.044505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.706455 (E_RNA) where: Base-Base interactions energy: -482.168 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.519 local terms energy: -201.020280 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -615.558710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.558710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.725403 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.898 local terms energy: -180.091784 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -587.409241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685929 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.597 local terms energy: -194.751689 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -851.974322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.974322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.227523 (E_RNA) where: Base-Base interactions energy: -601.639 where: short stacking energy: -241.957 Base-Backbone interact. energy: 0.855 local terms energy: -256.443303 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -851.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.545283 (E_RNA) where: Base-Base interactions energy: -586.499 where: short stacking energy: -234.056 Base-Backbone interact. energy: -3.565 local terms energy: -267.481957 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -830.531734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.531734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.515048 (E_RNA) where: Base-Base interactions energy: -595.620 where: short stacking energy: -241.260 Base-Backbone interact. energy: -2.141 local terms energy: -238.754948 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -792.418077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.418077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.694345 (E_RNA) where: Base-Base interactions energy: -545.464 where: short stacking energy: -230.639 Base-Backbone interact. energy: -2.111 local terms energy: -248.119647 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -746.659828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.659828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.494948 (E_RNA) where: Base-Base interactions energy: -533.168 where: short stacking energy: -226.867 Base-Backbone interact. energy: 1.391 local terms energy: -219.718289 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. 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: -725.769700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.769700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.601486 (E_RNA) where: Base-Base interactions energy: -512.923 where: short stacking energy: -190.596 Base-Backbone interact. energy: 0.098 local terms energy: -213.776808 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -696.197742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.197742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.612777 (E_RNA) where: Base-Base interactions energy: -505.272 where: short stacking energy: -200.981 Base-Backbone interact. energy: -1.063 local terms energy: -197.277340 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -642.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.129516 (E_RNA) where: Base-Base interactions energy: -453.108 where: short stacking energy: -185.995 Base-Backbone interact. energy: 1.971 local terms energy: -196.993177 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 6.014 (S_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: 348 Temperature: 1.300000 Total energy: -621.796159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.796159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.454967 (E_RNA) where: Base-Base interactions energy: -450.053 where: short stacking energy: -177.956 Base-Backbone interact. energy: -0.087 local terms energy: -172.314979 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -542.951323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067519 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -148.999 Base-Backbone interact. energy: -2.039 local terms energy: -167.072733 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -863.013487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.013487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.328475 (E_RNA) where: Base-Base interactions energy: -615.653 where: short stacking energy: -234.765 Base-Backbone interact. energy: 0.777 local terms energy: -253.452176 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -843.899973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.899973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.914742 (E_RNA) where: Base-Base interactions energy: -600.416 where: short stacking energy: -250.416 Base-Backbone interact. energy: -2.098 local terms energy: -246.400245 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 5.015 (S_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: 349 Temperature: 1.000000 Total energy: -829.866811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.866811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.837822 (E_RNA) where: Base-Base interactions energy: -577.601 where: short stacking energy: -242.604 Base-Backbone interact. energy: 1.817 local terms energy: -260.053977 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -779.604912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.604912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.807591 (E_RNA) where: Base-Base interactions energy: -544.683 where: short stacking energy: -226.551 Base-Backbone interact. energy: 5.595 local terms energy: -245.718987 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -759.755672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.755672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.623018 (E_RNA) where: Base-Base interactions energy: -530.600 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.595 local terms energy: -230.427835 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -764.418224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.418224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.411898 (E_RNA) where: Base-Base interactions energy: -526.292 where: short stacking energy: -221.950 Base-Backbone interact. energy: -1.685 local terms energy: -237.435199 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -703.060662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.060662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.455203 (E_RNA) where: Base-Base interactions energy: -492.391 where: short stacking energy: -219.390 Base-Backbone interact. energy: -1.481 local terms energy: -215.582804 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -645.447064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.447064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.958559 (E_RNA) where: Base-Base interactions energy: -455.354 where: short stacking energy: -192.495 Base-Backbone interact. energy: -0.099 local terms energy: -197.505138 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -653.029902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.029902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.710174 (E_RNA) where: Base-Base interactions energy: -455.710 where: short stacking energy: -186.192 Base-Backbone interact. energy: -0.942 local terms energy: -198.058654 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -599.091557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449702 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -183.243 Base-Backbone interact. energy: -0.669 local terms energy: -176.673506 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -862.047369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.047369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.968246 (E_RNA) where: Base-Base interactions energy: -593.641 where: short stacking energy: -239.965 Base-Backbone interact. energy: -1.728 local terms energy: -273.599856 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -863.752889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.752889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.332924 (E_RNA) where: Base-Base interactions energy: -604.026 where: short stacking energy: -234.976 Base-Backbone interact. energy: -3.399 local terms energy: -263.907718 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -847.104316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.104316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.916598 (E_RNA) where: Base-Base interactions energy: -606.834 where: short stacking energy: -247.795 Base-Backbone interact. energy: -2.447 local terms energy: -244.635825 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -793.345141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.345141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.984836 (E_RNA) where: Base-Base interactions energy: -567.751 where: short stacking energy: -233.886 Base-Backbone interact. energy: 4.828 local terms energy: -236.060926 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -799.069126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.069126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.577806 (E_RNA) where: Base-Base interactions energy: -570.490 where: short stacking energy: -237.980 Base-Backbone interact. energy: -0.759 local terms energy: -231.329722 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -737.823961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.823961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.954982 (E_RNA) where: Base-Base interactions energy: -523.301 where: short stacking energy: -205.540 Base-Backbone interact. energy: -1.211 local terms energy: -214.442971 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -664.201094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.201094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.769955 (E_RNA) where: Base-Base interactions energy: -466.997 where: short stacking energy: -180.678 Base-Backbone interact. energy: -3.023 local terms energy: -197.750304 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -693.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.997894 (E_RNA) where: Base-Base interactions energy: -490.616 where: short stacking energy: -212.659 Base-Backbone interact. energy: -0.924 local terms energy: -207.457803 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -646.272797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.272797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.769491 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -175.680 Base-Backbone interact. energy: 0.800 local terms energy: -190.257030 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -565.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075702 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -158.284 Base-Backbone interact. energy: 0.172 local terms energy: -172.014726 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -868.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.732513 (E_RNA) where: Base-Base interactions energy: -600.743 where: short stacking energy: -233.592 Base-Backbone interact. energy: -2.395 local terms energy: -270.594560 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -859.902087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.902087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.344411 (E_RNA) where: Base-Base interactions energy: -605.194 where: short stacking energy: -241.433 Base-Backbone interact. energy: -2.298 local terms energy: -258.852036 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -857.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.237054 (E_RNA) where: Base-Base interactions energy: -591.871 where: short stacking energy: -241.003 Base-Backbone interact. energy: -3.074 local terms energy: -269.292119 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -809.156528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.156528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.780525 (E_RNA) where: Base-Base interactions energy: -574.353 where: short stacking energy: -243.538 Base-Backbone interact. energy: -1.142 local terms energy: -236.285223 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -763.329080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.329080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.009687 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -229.739 Base-Backbone interact. energy: -1.159 local terms energy: -235.565953 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -731.894632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.894632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.775883 (E_RNA) where: Base-Base interactions energy: -514.615 where: short stacking energy: -206.810 Base-Backbone interact. energy: -0.747 local terms energy: -217.414193 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -663.961998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.961998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.820576 (E_RNA) where: Base-Base interactions energy: -449.210 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.794 local terms energy: -215.816593 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -660.450043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.450043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.263798 (E_RNA) where: Base-Base interactions energy: -476.948 where: short stacking energy: -197.723 Base-Backbone interact. energy: 0.822 local terms energy: -190.137377 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -649.258024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.258024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.622536 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -193.896 Base-Backbone interact. energy: 0.094 local terms energy: -195.707938 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -562.299899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351970 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.483 local terms energy: -175.028925 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -866.779228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.779228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.182188 (E_RNA) where: Base-Base interactions energy: -612.376 where: short stacking energy: -243.549 Base-Backbone interact. energy: -1.405 local terms energy: -257.401460 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -857.189512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.189512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.344805 (E_RNA) where: Base-Base interactions energy: -615.627 where: short stacking energy: -261.396 Base-Backbone interact. energy: -1.996 local terms energy: -246.722087 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -852.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.296639 (E_RNA) where: Base-Base interactions energy: -611.908 where: short stacking energy: -237.791 Base-Backbone interact. energy: 0.750 local terms energy: -249.139202 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -805.872948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.872948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.901221 (E_RNA) where: Base-Base interactions energy: -560.630 where: short stacking energy: -228.505 Base-Backbone interact. energy: -2.790 local terms energy: -244.481383 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -65.990 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -762.465741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.465741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.642482 (E_RNA) where: Base-Base interactions energy: -559.228 where: short stacking energy: -226.754 Base-Backbone interact. energy: 3.534 local terms energy: -211.948766 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -756.751065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.751065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.501643 (E_RNA) where: Base-Base interactions energy: -520.780 where: short stacking energy: -200.048 Base-Backbone interact. energy: -2.911 local terms energy: -233.811613 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -687.299060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.299060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.435512 (E_RNA) where: Base-Base interactions energy: -464.372 where: short stacking energy: -197.735 Base-Backbone interact. energy: -0.076 local terms energy: -223.987402 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -624.058399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.058399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.871425 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -173.867 Base-Backbone interact. energy: -3.279 local terms energy: -191.446947 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -675.078106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.078106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.870238 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -207.552 Base-Backbone interact. energy: -0.505 local terms energy: -186.196804 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -574.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125992 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -153.773 Base-Backbone interact. energy: 1.964 local terms energy: -167.221809 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -867.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.765321 (E_RNA) where: Base-Base interactions energy: -607.324 where: short stacking energy: -243.984 Base-Backbone interact. energy: -4.266 local terms energy: -261.175249 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 4.845 (S_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: 353 Temperature: 0.950000 Total energy: -866.631724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.631724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.362974 (E_RNA) where: Base-Base interactions energy: -608.150 where: short stacking energy: -248.247 Base-Backbone interact. energy: -0.866 local terms energy: -262.346691 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: 4.731 (S_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: 353 Temperature: 1.000000 Total energy: -818.086645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.086645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.557754 (E_RNA) where: Base-Base interactions energy: -580.544 where: short stacking energy: -246.004 Base-Backbone interact. energy: -1.119 local terms energy: -241.894227 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -815.791795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.791795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.597863 (E_RNA) where: Base-Base interactions energy: -569.876 where: short stacking energy: -237.036 Base-Backbone interact. energy: -2.399 local terms energy: -249.322874 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -788.558113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.558113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.428315 (E_RNA) where: Base-Base interactions energy: -574.856 where: short stacking energy: -226.716 Base-Backbone interact. energy: -1.051 local terms energy: -216.521752 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -678.518864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.518864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.420886 (E_RNA) where: Base-Base interactions energy: -473.774 where: short stacking energy: -203.531 Base-Backbone interact. energy: -0.266 local terms energy: -205.380885 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -703.348667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.348667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.120318 (E_RNA) where: Base-Base interactions energy: -493.695 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.859 local terms energy: -210.565769 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -682.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.809170 (E_RNA) where: Base-Base interactions energy: -480.691 where: short stacking energy: -196.684 Base-Backbone interact. energy: 0.614 local terms energy: -203.731884 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -596.701492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241969 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.816 local terms energy: -190.172203 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -583.840787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835531 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -168.492 Base-Backbone interact. energy: 0.911 local terms energy: -178.694856 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -879.701198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.701198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.717266 (E_RNA) where: Base-Base interactions energy: -624.798 where: short stacking energy: -250.114 Base-Backbone interact. energy: -1.732 local terms energy: -259.187299 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -840.575149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.575149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.556558 (E_RNA) where: Base-Base interactions energy: -582.348 where: short stacking energy: -235.655 Base-Backbone interact. energy: -0.314 local terms energy: -262.894122 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -820.028551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.028551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.201557 (E_RNA) where: Base-Base interactions energy: -586.379 where: short stacking energy: -235.999 Base-Backbone interact. energy: -2.080 local terms energy: -238.742847 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -805.320837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.320837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.197589 (E_RNA) where: Base-Base interactions energy: -563.145 where: short stacking energy: -232.906 Base-Backbone interact. energy: -1.197 local terms energy: -246.856178 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -770.933845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.933845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.996677 (E_RNA) where: Base-Base interactions energy: -556.488 where: short stacking energy: -218.118 Base-Backbone interact. energy: 1.004 local terms energy: -218.511726 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -699.916749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.127714 (E_RNA) where: Base-Base interactions energy: -494.628 where: short stacking energy: -197.709 Base-Backbone interact. energy: 1.683 local terms energy: -208.182785 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -680.592174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.592174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.537522 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -198.145 Base-Backbone interact. energy: -0.449 local terms energy: -210.441441 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -695.188832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.188832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.850191 (E_RNA) where: Base-Base interactions energy: -499.383 where: short stacking energy: -195.655 Base-Backbone interact. energy: -2.319 local terms energy: -194.148176 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -624.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.520111 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -168.484 Base-Backbone interact. energy: 1.124 local terms energy: -191.151524 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -575.467233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223728 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -156.965 Base-Backbone interact. energy: 2.494 local terms energy: -167.545271 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -872.014203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.014203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.421710 (E_RNA) where: Base-Base interactions energy: -594.497 where: short stacking energy: -242.623 Base-Backbone interact. energy: -1.197 local terms energy: -282.726892 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -834.212936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.212936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.291920 (E_RNA) where: Base-Base interactions energy: -584.261 where: short stacking energy: -235.984 Base-Backbone interact. energy: -1.129 local terms energy: -253.901104 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -832.173613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.173613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.679234 (E_RNA) where: Base-Base interactions energy: -578.984 where: short stacking energy: -223.620 Base-Backbone interact. energy: -1.714 local terms energy: -256.981775 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -796.401743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.401743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.419130 (E_RNA) where: Base-Base interactions energy: -567.136 where: short stacking energy: -225.612 Base-Backbone interact. energy: -1.694 local terms energy: -229.589485 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -777.952217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.952217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.496554 (E_RNA) where: Base-Base interactions energy: -532.014 where: short stacking energy: -221.932 Base-Backbone interact. energy: -0.468 local terms energy: -251.014189 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -725.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.946235 (E_RNA) where: Base-Base interactions energy: -504.513 where: short stacking energy: -200.056 Base-Backbone interact. energy: 2.636 local terms energy: -228.069562 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -683.521470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.521470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.125650 (E_RNA) where: Base-Base interactions energy: -463.909 where: short stacking energy: -193.663 Base-Backbone interact. energy: -1.718 local terms energy: -220.498603 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -685.344739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.344739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.005683 (E_RNA) where: Base-Base interactions energy: -470.544 where: short stacking energy: -189.412 Base-Backbone interact. energy: 1.067 local terms energy: -217.529037 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -583.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813163 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.383 local terms energy: -196.756660 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -575.859183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005153 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.126 local terms energy: -181.489240 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -873.417525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.326113 (E_RNA) where: Base-Base interactions energy: -610.833 where: short stacking energy: -250.145 Base-Backbone interact. energy: -3.078 local terms energy: -265.414970 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -77.499 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -849.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.995017 (E_RNA) where: Base-Base interactions energy: -602.731 where: short stacking energy: -260.346 Base-Backbone interact. energy: 2.567 local terms energy: -255.830194 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -836.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.253951 (E_RNA) where: Base-Base interactions energy: -598.321 where: short stacking energy: -241.560 Base-Backbone interact. energy: -1.102 local terms energy: -242.830745 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 5.638 (S_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: 356 Temperature: 1.050000 Total energy: -789.783974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.783974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.506031 (E_RNA) where: Base-Base interactions energy: -545.281 where: short stacking energy: -226.750 Base-Backbone interact. energy: -0.661 local terms energy: -247.564237 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -792.840300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.458299 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -237.343 Base-Backbone interact. energy: -1.117 local terms energy: -237.696321 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -728.218203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.218203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.476569 (E_RNA) where: Base-Base interactions energy: -496.504 where: short stacking energy: -206.911 Base-Backbone interact. energy: -1.911 local terms energy: -234.061388 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -680.834932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.834932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.525355 (E_RNA) where: Base-Base interactions energy: -461.375 where: short stacking energy: -193.613 Base-Backbone interact. energy: -1.184 local terms energy: -219.965924 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -664.937564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.937564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.445769 (E_RNA) where: Base-Base interactions energy: -460.635 where: short stacking energy: -182.349 Base-Backbone interact. energy: -2.246 local terms energy: -203.565434 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -591.469354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.469354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613963 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -163.594 Base-Backbone interact. energy: 0.814 local terms energy: -160.054959 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -555.262494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199023 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -154.402 Base-Backbone interact. energy: 3.377 local terms energy: -176.036821 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -873.743534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.743534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.274165 (E_RNA) where: Base-Base interactions energy: -608.613 where: short stacking energy: -257.810 Base-Backbone interact. energy: -1.547 local terms energy: -270.114507 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -857.273354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.273354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.259236 (E_RNA) where: Base-Base interactions energy: -601.089 where: short stacking energy: -238.678 Base-Backbone interact. energy: 0.615 local terms energy: -262.785031 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -70.719 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -822.817184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.817184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.505940 (E_RNA) where: Base-Base interactions energy: -579.724 where: short stacking energy: -223.719 Base-Backbone interact. energy: -0.511 local terms energy: -249.270959 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -795.263528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.263528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.717183 (E_RNA) where: Base-Base interactions energy: -561.576 where: short stacking energy: -221.106 Base-Backbone interact. energy: 2.491 local terms energy: -239.632546 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -758.025609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.025609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.409713 (E_RNA) where: Base-Base interactions energy: -539.445 where: short stacking energy: -225.897 Base-Backbone interact. energy: 1.483 local terms energy: -225.447860 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -699.660253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.660253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.659966 (E_RNA) where: Base-Base interactions energy: -493.508 where: short stacking energy: -198.206 Base-Backbone interact. energy: -1.724 local terms energy: -210.427769 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 6.000 (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: 357 Temperature: 1.200000 Total energy: -717.052904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.052904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.505222 (E_RNA) where: Base-Base interactions energy: -492.791 where: short stacking energy: -202.662 Base-Backbone interact. energy: -3.841 local terms energy: -222.872632 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -702.344128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.361064 (E_RNA) where: Base-Base interactions energy: -496.643 where: short stacking energy: -188.834 Base-Backbone interact. energy: 0.908 local terms energy: -207.625750 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -593.680781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.680781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202027 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -166.466 Base-Backbone interact. energy: 4.152 local terms energy: -176.555899 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -552.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987073 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -144.359 Base-Backbone interact. energy: 0.473 local terms energy: -188.634989 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 7.194 (S_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: 358 Temperature: 0.900000 Total energy: -868.366579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.366579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.831364 (E_RNA) where: Base-Base interactions energy: -608.020 where: short stacking energy: -236.847 Base-Backbone interact. energy: -3.026 local terms energy: -262.785535 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -850.002347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.002347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.872740 (E_RNA) where: Base-Base interactions energy: -612.986 where: short stacking energy: -240.563 Base-Backbone interact. energy: 0.839 local terms energy: -244.725112 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -70.020 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -821.801657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.801657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.685958 (E_RNA) where: Base-Base interactions energy: -587.430 where: short stacking energy: -234.541 Base-Backbone interact. energy: -0.691 local terms energy: -239.564420 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 5.884 (S_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: 358 Temperature: 1.050000 Total energy: -765.367620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.367620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.844357 (E_RNA) where: Base-Base interactions energy: -528.741 where: short stacking energy: -206.473 Base-Backbone interact. energy: -0.910 local terms energy: -240.194042 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -743.325833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.325833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.564976 (E_RNA) where: Base-Base interactions energy: -519.421 where: short stacking energy: -208.581 Base-Backbone interact. energy: -0.685 local terms energy: -229.459181 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -745.137098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.137098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.066566 (E_RNA) where: Base-Base interactions energy: -526.223 where: short stacking energy: -215.384 Base-Backbone interact. energy: -1.417 local terms energy: -221.426255 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -724.342221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.342221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.062261 (E_RNA) where: Base-Base interactions energy: -539.960 where: short stacking energy: -210.242 Base-Backbone interact. energy: 2.830 local terms energy: -187.932661 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -648.319626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.319626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.748252 (E_RNA) where: Base-Base interactions energy: -449.138 where: short stacking energy: -174.043 Base-Backbone interact. energy: 0.057 local terms energy: -200.666633 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -622.323434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.323434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.478839 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -172.680 Base-Backbone interact. energy: -1.895 local terms energy: -199.151143 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -578.700155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493125 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -166.631 Base-Backbone interact. energy: -1.700 local terms energy: -189.033900 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -866.828301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.828301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.847103 (E_RNA) where: Base-Base interactions energy: -603.434 where: short stacking energy: -238.450 Base-Backbone interact. energy: -0.876 local terms energy: -268.537570 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -835.167536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541890 (E_RNA) where: Base-Base interactions energy: -592.956 where: short stacking energy: -224.833 Base-Backbone interact. energy: -0.900 local terms energy: -245.685545 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -813.646085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.646085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.370774 (E_RNA) where: Base-Base interactions energy: -571.683 where: short stacking energy: -228.201 Base-Backbone interact. energy: -0.764 local terms energy: -248.923134 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 7.725 (S_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: 359 Temperature: 1.050000 Total energy: -763.276088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.276088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.944607 (E_RNA) where: Base-Base interactions energy: -527.622 where: short stacking energy: -214.281 Base-Backbone interact. energy: -0.103 local terms energy: -238.218685 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 2.669 (S_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: 359 Temperature: 1.100000 Total energy: -777.135353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.135353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.905939 (E_RNA) where: Base-Base interactions energy: -559.813 where: short stacking energy: -232.319 Base-Backbone interact. energy: 0.878 local terms energy: -226.971126 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. 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: -731.515991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.515991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.670982 (E_RNA) where: Base-Base interactions energy: -515.944 where: short stacking energy: -213.917 Base-Backbone interact. energy: -1.476 local terms energy: -215.250398 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -705.611078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.611078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.020504 (E_RNA) where: Base-Base interactions energy: -506.003 where: short stacking energy: -212.699 Base-Backbone interact. energy: -1.514 local terms energy: -203.503861 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -631.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.794149 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -191.273 Base-Backbone interact. energy: 1.688 local terms energy: -191.315824 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -618.517982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.517982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.359399 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.920 local terms energy: -189.767618 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -548.713662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364941 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -135.010 Base-Backbone interact. energy: -1.269 local terms energy: -193.441097 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -883.150113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.150113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.371540 (E_RNA) where: Base-Base interactions energy: -622.218 where: short stacking energy: -249.883 Base-Backbone interact. energy: -0.142 local terms energy: -267.011319 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -833.073350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.073350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.197944 (E_RNA) where: Base-Base interactions energy: -594.544 where: short stacking energy: -217.964 Base-Backbone interact. energy: -0.660 local terms energy: -242.994608 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -838.132410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.132410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.406945 (E_RNA) where: Base-Base interactions energy: -599.706 where: short stacking energy: -245.965 Base-Backbone interact. energy: -0.084 local terms energy: -243.616946 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 5.275 (S_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: 360 Temperature: 1.050000 Total energy: -801.340930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.340930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.154780 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -237.881 Base-Backbone interact. energy: -0.248 local terms energy: -245.710475 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -752.344666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.344666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.318898 (E_RNA) where: Base-Base interactions energy: -532.688 where: short stacking energy: -218.238 Base-Backbone interact. energy: -0.876 local terms energy: -226.755371 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. 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: -721.805288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.805288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.422931 (E_RNA) where: Base-Base interactions energy: -526.914 where: short stacking energy: -203.360 Base-Backbone interact. energy: -1.431 local terms energy: -195.077791 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -735.576120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.576120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.951705 (E_RNA) where: Base-Base interactions energy: -510.184 where: short stacking energy: -210.934 Base-Backbone interact. energy: 0.794 local terms energy: -231.562329 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -617.930510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.106677 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.992 local terms energy: -181.521285 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -644.174196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.174196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.175642 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -183.206 Base-Backbone interact. energy: -0.528 local terms energy: -201.733896 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -577.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572095 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.554 local terms energy: -158.145279 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 2.772 (S_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: 361 Temperature: 0.900000 Total energy: -886.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.230304 (E_RNA) where: Base-Base interactions energy: -624.527 where: short stacking energy: -244.241 Base-Backbone interact. energy: -0.972 local terms energy: -268.731693 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -853.758315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.758315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.775156 (E_RNA) where: Base-Base interactions energy: -603.237 where: short stacking energy: -238.921 Base-Backbone interact. energy: 2.722 local terms energy: -258.260289 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -817.761654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.761654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.065771 (E_RNA) where: Base-Base interactions energy: -593.499 where: short stacking energy: -209.685 Base-Backbone interact. energy: -0.907 local terms energy: -229.659979 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -799.539861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.539861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.583229 (E_RNA) where: Base-Base interactions energy: -561.160 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.100 local terms energy: -242.322378 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -770.402269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.402269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.543643 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -230.033 Base-Backbone interact. energy: -0.898 local terms energy: -235.166539 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -762.108463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.108463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.809949 (E_RNA) where: Base-Base interactions energy: -530.812 where: short stacking energy: -229.226 Base-Backbone interact. energy: 0.733 local terms energy: -235.731134 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -705.149821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.149821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.727397 (E_RNA) where: Base-Base interactions energy: -507.684 where: short stacking energy: -201.268 Base-Backbone interact. energy: -1.179 local terms energy: -196.864811 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -665.364507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.364507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.196050 (E_RNA) where: Base-Base interactions energy: -467.364 where: short stacking energy: -190.158 Base-Backbone interact. energy: 0.254 local terms energy: -201.085350 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -621.269972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.269972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.112845 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -176.289 Base-Backbone interact. energy: -0.950 local terms energy: -204.511678 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -603.918712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.918712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767490 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -180.221 Base-Backbone interact. energy: -2.368 local terms energy: -190.853299 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -882.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.472687 (E_RNA) where: Base-Base interactions energy: -628.863 where: short stacking energy: -245.017 Base-Backbone interact. energy: -1.927 local terms energy: -256.683188 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -848.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.474403 (E_RNA) where: Base-Base interactions energy: -594.894 where: short stacking energy: -244.883 Base-Backbone interact. energy: 0.881 local terms energy: -260.461592 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -813.531391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.531391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.662785 (E_RNA) where: Base-Base interactions energy: -567.415 where: short stacking energy: -235.671 Base-Backbone interact. energy: 2.458 local terms energy: -252.705144 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -775.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.305459 (E_RNA) where: Base-Base interactions energy: -558.507 where: short stacking energy: -221.000 Base-Backbone interact. energy: -2.102 local terms energy: -219.696217 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -735.197791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.197791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.052787 (E_RNA) where: Base-Base interactions energy: -506.814 where: short stacking energy: -204.377 Base-Backbone interact. energy: -1.381 local terms energy: -235.857129 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -743.768807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.768807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.714358 (E_RNA) where: Base-Base interactions energy: -518.459 where: short stacking energy: -218.231 Base-Backbone interact. energy: -1.321 local terms energy: -228.934057 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -725.099490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.099490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.275667 (E_RNA) where: Base-Base interactions energy: -501.144 where: short stacking energy: -197.748 Base-Backbone interact. energy: 1.990 local terms energy: -227.121246 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -633.685108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.685108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.474360 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.510 local terms energy: -200.711626 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -586.191725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096549 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -159.522 Base-Backbone interact. energy: 2.228 local terms energy: -183.077731 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -561.774035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742260 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -154.539 Base-Backbone interact. energy: -1.843 local terms energy: -152.760262 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -878.746881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.746881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.405177 (E_RNA) where: Base-Base interactions energy: -619.743 where: short stacking energy: -250.040 Base-Backbone interact. energy: -1.237 local terms energy: -263.424931 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -70.147 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -832.997530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.997530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.417854 (E_RNA) where: Base-Base interactions energy: -592.151 where: short stacking energy: -241.499 Base-Backbone interact. energy: 0.635 local terms energy: -246.901679 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -794.539065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.539065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.257519 (E_RNA) where: Base-Base interactions energy: -556.896 where: short stacking energy: -238.732 Base-Backbone interact. energy: -2.578 local terms energy: -237.783782 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -68.416 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -780.199340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.199340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.082564 (E_RNA) where: Base-Base interactions energy: -554.552 where: short stacking energy: -226.593 Base-Backbone interact. energy: -0.234 local terms energy: -232.296046 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -776.321826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.321826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.901049 (E_RNA) where: Base-Base interactions energy: -544.391 where: short stacking energy: -215.482 Base-Backbone interact. energy: -0.502 local terms energy: -241.008474 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -713.579571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.579571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388591 (E_RNA) where: Base-Base interactions energy: -502.086 where: short stacking energy: -222.437 Base-Backbone interact. energy: 0.199 local terms energy: -217.501932 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -714.333533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.333533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.942992 (E_RNA) where: Base-Base interactions energy: -497.712 where: short stacking energy: -202.668 Base-Backbone interact. energy: 1.064 local terms energy: -218.294878 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -637.918115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.918115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.898531 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -173.031 Base-Backbone interact. energy: -1.734 local terms energy: -200.499439 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -626.872311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.872311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648409 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -170.642 Base-Backbone interact. energy: -1.192 local terms energy: -200.983300 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -579.728896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156316 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -146.692 Base-Backbone interact. energy: 0.065 local terms energy: -187.737915 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -879.496145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.496145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.566998 (E_RNA) where: Base-Base interactions energy: -617.528 where: short stacking energy: -246.328 Base-Backbone interact. energy: -1.547 local terms energy: -265.492241 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -841.558820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.558820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.431427 (E_RNA) where: Base-Base interactions energy: -598.616 where: short stacking energy: -227.208 Base-Backbone interact. energy: -0.870 local terms energy: -247.945240 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: 5.873 (S_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: 364 Temperature: 1.000000 Total energy: -802.039376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.039376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.739718 (E_RNA) where: Base-Base interactions energy: -548.890 where: short stacking energy: -231.848 Base-Backbone interact. energy: -1.494 local terms energy: -254.356320 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -802.130058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.130058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.956020 (E_RNA) where: Base-Base interactions energy: -570.122 where: short stacking energy: -229.495 Base-Backbone interact. energy: -2.260 local terms energy: -235.573328 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -735.740207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.740207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.529296 (E_RNA) where: Base-Base interactions energy: -508.535 where: short stacking energy: -201.506 Base-Backbone interact. energy: -1.646 local terms energy: -230.348426 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -752.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.468710 (E_RNA) where: Base-Base interactions energy: -534.847 where: short stacking energy: -227.586 Base-Backbone interact. energy: -1.041 local terms energy: -225.580797 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -742.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.385168 (E_RNA) where: Base-Base interactions energy: -534.357 where: short stacking energy: -203.325 Base-Backbone interact. energy: -0.336 local terms energy: -208.692571 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -654.658878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.658878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.221907 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.703 local terms energy: -209.627517 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -618.464121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.464121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384034 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.619 local terms energy: -194.389383 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -580.189227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110490 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -165.278 Base-Backbone interact. energy: -1.382 local terms energy: -180.832591 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -877.381539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.381539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.004394 (E_RNA) where: Base-Base interactions energy: -633.597 where: short stacking energy: -259.519 Base-Backbone interact. energy: -0.039 local terms energy: -249.368375 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -844.088634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.088634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.440373 (E_RNA) where: Base-Base interactions energy: -587.850 where: short stacking energy: -241.933 Base-Backbone interact. energy: -2.467 local terms energy: -259.123138 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -781.107530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.107530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.833507 (E_RNA) where: Base-Base interactions energy: -540.722 where: short stacking energy: -215.704 Base-Backbone interact. energy: -1.139 local terms energy: -243.972290 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -823.442660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.013577 (E_RNA) where: Base-Base interactions energy: -592.498 where: short stacking energy: -225.463 Base-Backbone interact. energy: 2.400 local terms energy: -237.915174 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -753.547169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.547169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356790 (E_RNA) where: Base-Base interactions energy: -525.061 where: short stacking energy: -219.723 Base-Backbone interact. energy: -0.557 local terms energy: -233.738813 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -754.134403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.134403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.097674 (E_RNA) where: Base-Base interactions energy: -532.315 where: short stacking energy: -215.044 Base-Backbone interact. energy: -1.297 local terms energy: -221.485521 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -699.708879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.708879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.044536 (E_RNA) where: Base-Base interactions energy: -500.048 where: short stacking energy: -203.802 Base-Backbone interact. energy: 0.939 local terms energy: -208.936146 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -641.216167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.216167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.976675 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -188.409 Base-Backbone interact. energy: -1.430 local terms energy: -198.289189 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -629.852478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.852478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.705338 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -173.004 Base-Backbone interact. energy: -1.178 local terms energy: -190.991632 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -572.421654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088429 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.778 local terms energy: -187.750594 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -867.594833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.594833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.821282 (E_RNA) where: Base-Base interactions energy: -611.847 where: short stacking energy: -250.445 Base-Backbone interact. energy: -0.729 local terms energy: -262.244655 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -848.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.587225 (E_RNA) where: Base-Base interactions energy: -595.903 where: short stacking energy: -225.849 Base-Backbone interact. energy: -1.195 local terms energy: -258.488803 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -822.935250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.935250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.267077 (E_RNA) where: Base-Base interactions energy: -581.543 where: short stacking energy: -230.274 Base-Backbone interact. energy: -3.064 local terms energy: -243.660243 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -792.381762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.381762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.096029 (E_RNA) where: Base-Base interactions energy: -568.443 where: short stacking energy: -231.665 Base-Backbone interact. energy: 3.432 local terms energy: -232.085379 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -775.131773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.373498 (E_RNA) where: Base-Base interactions energy: -544.652 where: short stacking energy: -220.676 Base-Backbone interact. energy: -0.312 local terms energy: -235.408946 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -719.696731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.696731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.481409 (E_RNA) where: Base-Base interactions energy: -499.651 where: short stacking energy: -197.266 Base-Backbone interact. energy: -2.854 local terms energy: -217.976424 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -675.011187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.011187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.780787 (E_RNA) where: Base-Base interactions energy: -468.194 where: short stacking energy: -190.938 Base-Backbone interact. energy: 0.172 local terms energy: -207.758343 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -688.202294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.202294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.057675 (E_RNA) where: Base-Base interactions energy: -486.387 where: short stacking energy: -195.941 Base-Backbone interact. energy: -1.095 local terms energy: -209.575225 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 8.855 (S_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: 366 Temperature: 1.300000 Total energy: -615.101280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.019864 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -168.478 Base-Backbone interact. energy: -1.519 local terms energy: -207.463544 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -569.619994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220332 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.943 local terms energy: -196.708424 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -880.498207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.498207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.916850 (E_RNA) where: Base-Base interactions energy: -628.185 where: short stacking energy: -259.512 Base-Backbone interact. energy: -1.372 local terms energy: -257.360747 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -838.586047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.586047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.020483 (E_RNA) where: Base-Base interactions energy: -587.829 where: short stacking energy: -238.116 Base-Backbone interact. energy: -0.890 local terms energy: -255.301583 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -850.699623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.699623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.677260 (E_RNA) where: Base-Base interactions energy: -598.349 where: short stacking energy: -227.471 Base-Backbone interact. energy: -0.262 local terms energy: -257.065304 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -790.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.940805 (E_RNA) where: Base-Base interactions energy: -561.547 where: short stacking energy: -227.854 Base-Backbone interact. energy: -1.346 local terms energy: -232.047948 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -752.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.520935 (E_RNA) where: Base-Base interactions energy: -548.895 where: short stacking energy: -214.555 Base-Backbone interact. energy: 4.014 local terms energy: -209.640106 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -719.463957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.463957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.089514 (E_RNA) where: Base-Base interactions energy: -499.907 where: short stacking energy: -212.148 Base-Backbone interact. energy: -1.004 local terms energy: -219.178326 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -669.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.088220 (E_RNA) where: Base-Base interactions energy: -471.255 where: short stacking energy: -184.490 Base-Backbone interact. energy: -1.487 local terms energy: -197.346681 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -639.625373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.625373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.709846 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -174.686 Base-Backbone interact. energy: 1.058 local terms energy: -198.881759 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -674.914704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.914704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.240686 (E_RNA) where: Base-Base interactions energy: -489.932 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.831 local terms energy: -193.478572 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -552.355261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557575 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.074 local terms energy: -164.705619 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -874.515371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.515371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.101441 (E_RNA) where: Base-Base interactions energy: -627.598 where: short stacking energy: -248.498 Base-Backbone interact. energy: 0.031 local terms energy: -252.534071 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -862.092865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.092865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.327640 (E_RNA) where: Base-Base interactions energy: -604.245 where: short stacking energy: -231.925 Base-Backbone interact. energy: -1.612 local terms energy: -261.470025 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -830.485781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.485781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.332201 (E_RNA) where: Base-Base interactions energy: -608.580 where: short stacking energy: -238.318 Base-Backbone interact. energy: -1.932 local terms energy: -225.819295 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -775.433413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.433413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.978247 (E_RNA) where: Base-Base interactions energy: -541.290 where: short stacking energy: -218.974 Base-Backbone interact. energy: -1.199 local terms energy: -238.488927 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -745.453670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.453670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089579 (E_RNA) where: Base-Base interactions energy: -524.395 where: short stacking energy: -198.330 Base-Backbone interact. energy: -3.971 local terms energy: -217.723788 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -759.876860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.876860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.302600 (E_RNA) where: Base-Base interactions energy: -543.271 where: short stacking energy: -206.368 Base-Backbone interact. energy: 3.672 local terms energy: -221.703691 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -673.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.199350 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -191.037 Base-Backbone interact. energy: -0.649 local terms energy: -232.511689 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 1.813 (S_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: 368 Temperature: 1.250000 Total energy: -685.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.656493 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -194.988 Base-Backbone interact. energy: -0.093 local terms energy: -205.945257 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -688.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.281591 (E_RNA) where: Base-Base interactions energy: -494.015 where: short stacking energy: -199.507 Base-Backbone interact. energy: -2.197 local terms energy: -199.069086 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -574.322361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187761 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -150.848 Base-Backbone interact. energy: 1.743 local terms energy: -179.936240 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -880.677150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.677150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.335049 (E_RNA) where: Base-Base interactions energy: -634.855 where: short stacking energy: -259.368 Base-Backbone interact. energy: 1.054 local terms energy: -253.533520 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -864.467207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.467207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.855437 (E_RNA) where: Base-Base interactions energy: -600.907 where: short stacking energy: -243.592 Base-Backbone interact. energy: -1.476 local terms energy: -267.473315 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -833.743881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.743881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.588931 (E_RNA) where: Base-Base interactions energy: -598.120 where: short stacking energy: -222.925 Base-Backbone interact. energy: -0.683 local terms energy: -240.785872 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -790.694868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.694868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.633660 (E_RNA) where: Base-Base interactions energy: -552.120 where: short stacking energy: -228.689 Base-Backbone interact. energy: -0.609 local terms energy: -241.904977 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -741.520496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.520496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.492723 (E_RNA) where: Base-Base interactions energy: -504.953 where: short stacking energy: -210.848 Base-Backbone interact. energy: -2.874 local terms energy: -234.665159 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -705.706630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.706630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.725107 (E_RNA) where: Base-Base interactions energy: -479.390 where: short stacking energy: -208.191 Base-Backbone interact. energy: -1.922 local terms energy: -225.412454 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -703.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.119679 (E_RNA) where: Base-Base interactions energy: -482.185 where: short stacking energy: -210.440 Base-Backbone interact. energy: 1.800 local terms energy: -224.734190 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -721.643702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.183055 (E_RNA) where: Base-Base interactions energy: -518.023 where: short stacking energy: -201.221 Base-Backbone interact. energy: -1.772 local terms energy: -214.387554 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -612.457833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.918056 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -156.537 Base-Backbone interact. energy: 0.817 local terms energy: -203.200121 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -582.414202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128864 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.501 local terms energy: -177.961867 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -883.090592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.090592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.113909 (E_RNA) where: Base-Base interactions energy: -616.037 where: short stacking energy: -263.937 Base-Backbone interact. energy: -1.051 local terms energy: -271.025842 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -837.040935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.040935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.815616 (E_RNA) where: Base-Base interactions energy: -590.517 where: short stacking energy: -240.041 Base-Backbone interact. energy: -0.338 local terms energy: -251.960198 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -840.818962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.818962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.639500 (E_RNA) where: Base-Base interactions energy: -599.335 where: short stacking energy: -229.789 Base-Backbone interact. energy: -0.002 local terms energy: -248.302362 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -786.172598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.172598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.270904 (E_RNA) where: Base-Base interactions energy: -564.380 where: short stacking energy: -224.769 Base-Backbone interact. energy: 1.023 local terms energy: -225.913961 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -768.957889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.957889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.934743 (E_RNA) where: Base-Base interactions energy: -547.605 where: short stacking energy: -225.750 Base-Backbone interact. energy: 2.095 local terms energy: -224.424808 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -708.414819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.414819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.109103 (E_RNA) where: Base-Base interactions energy: -523.368 where: short stacking energy: -214.825 Base-Backbone interact. energy: 2.384 local terms energy: -188.125378 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -733.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.176805 (E_RNA) where: Base-Base interactions energy: -524.430 where: short stacking energy: -199.816 Base-Backbone interact. energy: -1.560 local terms energy: -216.186782 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -647.702296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.702296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.172569 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -163.992 Base-Backbone interact. energy: -1.013 local terms energy: -214.902133 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -618.767245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.767245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991496 (E_RNA) where: Base-Base interactions energy: -448.736 where: short stacking energy: -177.130 Base-Backbone interact. energy: 5.254 local terms energy: -176.509110 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -590.070630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483484 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.369 local terms energy: -167.241644 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -885.255954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.255954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.628268 (E_RNA) where: Base-Base interactions energy: -621.499 where: short stacking energy: -258.464 Base-Backbone interact. energy: -1.275 local terms energy: -267.853843 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -844.972274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.972274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.431695 (E_RNA) where: Base-Base interactions energy: -602.823 where: short stacking energy: -248.704 Base-Backbone interact. energy: 4.297 local terms energy: -251.905166 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -816.167995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.167995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.009792 (E_RNA) where: Base-Base interactions energy: -574.999 where: short stacking energy: -237.958 Base-Backbone interact. energy: -0.423 local terms energy: -246.587252 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -779.531544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.531544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.989336 (E_RNA) where: Base-Base interactions energy: -542.777 where: short stacking energy: -217.040 Base-Backbone interact. energy: -1.012 local terms energy: -236.199810 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -740.176953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.176953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.232775 (E_RNA) where: Base-Base interactions energy: -528.189 where: short stacking energy: -214.440 Base-Backbone interact. energy: 1.695 local terms energy: -218.738303 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -742.551567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.551567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.091687 (E_RNA) where: Base-Base interactions energy: -536.107 where: short stacking energy: -209.129 Base-Backbone interact. energy: -0.455 local terms energy: -215.528984 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -714.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.358357 (E_RNA) where: Base-Base interactions energy: -495.694 where: short stacking energy: -209.583 Base-Backbone interact. energy: 1.841 local terms energy: -221.505651 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -634.114884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.114884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632184 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -179.665 Base-Backbone interact. energy: 0.152 local terms energy: -209.714869 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. 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: -595.363871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333876 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -151.804 Base-Backbone interact. energy: 0.554 local terms energy: -186.198557 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 1.970 (S_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: 371 Temperature: 1.350000 Total energy: -583.773509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279631 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -155.784 Base-Backbone interact. energy: -1.521 local terms energy: -174.713072 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -870.239191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.239191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.501739 (E_RNA) where: Base-Base interactions energy: -603.497 where: short stacking energy: -234.602 Base-Backbone interact. energy: -0.404 local terms energy: -272.600265 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -838.912208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.912208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.600062 (E_RNA) where: Base-Base interactions energy: -584.152 where: short stacking energy: -239.889 Base-Backbone interact. energy: -2.059 local terms energy: -257.389050 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -70.124 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -820.126705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.126705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.460787 (E_RNA) where: Base-Base interactions energy: -582.104 where: short stacking energy: -234.350 Base-Backbone interact. energy: -1.661 local terms energy: -242.696063 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -777.724485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.724485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.366255 (E_RNA) where: Base-Base interactions energy: -563.645 where: short stacking energy: -238.280 Base-Backbone interact. energy: -0.977 local terms energy: -215.744723 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -755.979894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.979894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.767656 (E_RNA) where: Base-Base interactions energy: -524.282 where: short stacking energy: -217.064 Base-Backbone interact. energy: -0.693 local terms energy: -232.793452 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 1.788 (S_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: 372 Temperature: 1.150000 Total energy: -747.070439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.070439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.584274 (E_RNA) where: Base-Base interactions energy: -529.318 where: short stacking energy: -221.873 Base-Backbone interact. energy: -0.030 local terms energy: -226.235430 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. 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: -709.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.493994 (E_RNA) where: Base-Base interactions energy: -485.568 where: short stacking energy: -207.190 Base-Backbone interact. energy: -0.432 local terms energy: -223.494391 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -617.465154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.465154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.350267 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.555 local terms energy: -205.749943 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 2.885 (S_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: 372 Temperature: 1.300000 Total energy: -612.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.446104 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -185.321 Base-Backbone interact. energy: 3.124 local terms energy: -183.375477 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -594.209165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.209165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683345 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -170.411 Base-Backbone interact. energy: 0.914 local terms energy: -168.264018 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -878.106941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.106941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.031176 (E_RNA) where: Base-Base interactions energy: -629.291 where: short stacking energy: -256.047 Base-Backbone interact. energy: -1.141 local terms energy: -253.599163 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -845.101764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.101764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.222706 (E_RNA) where: Base-Base interactions energy: -607.750 where: short stacking energy: -245.654 Base-Backbone interact. energy: -0.732 local terms energy: -242.740281 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -815.639382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.639382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.279874 (E_RNA) where: Base-Base interactions energy: -581.031 where: short stacking energy: -227.950 Base-Backbone interact. energy: -2.510 local terms energy: -237.739729 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -811.176423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.176423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.993760 (E_RNA) where: Base-Base interactions energy: -574.783 where: short stacking energy: -238.118 Base-Backbone interact. energy: -1.027 local terms energy: -236.183806 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -756.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.776270 (E_RNA) where: Base-Base interactions energy: -530.274 where: short stacking energy: -212.008 Base-Backbone interact. energy: -0.336 local terms energy: -228.165698 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -59.238 Dist. restrs. and SS energy: 1.906 (S_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: 373 Temperature: 1.150000 Total energy: -751.064061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.064061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.003388 (E_RNA) where: Base-Base interactions energy: -546.284 where: short stacking energy: -222.122 Base-Backbone interact. energy: -0.681 local terms energy: -215.038270 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -701.826631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.826631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.141313 (E_RNA) where: Base-Base interactions energy: -487.381 where: short stacking energy: -207.630 Base-Backbone interact. energy: 1.135 local terms energy: -218.895073 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -643.411767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.411767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.588354 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -188.671 Base-Backbone interact. energy: -1.147 local terms energy: -194.284946 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -593.140057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681996 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.002 local terms energy: -194.667003 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -614.316229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.316229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.440796 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.406 local terms energy: -198.678492 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -884.296056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.296056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.497634 (E_RNA) where: Base-Base interactions energy: -622.262 where: short stacking energy: -256.361 Base-Backbone interact. energy: -1.470 local terms energy: -266.765352 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -833.092680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.092680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.038153 (E_RNA) where: Base-Base interactions energy: -579.047 where: short stacking energy: -236.004 Base-Backbone interact. energy: -1.011 local terms energy: -258.980611 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -807.622338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.622338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.218810 (E_RNA) where: Base-Base interactions energy: -577.338 where: short stacking energy: -239.747 Base-Backbone interact. energy: 0.589 local terms energy: -231.470531 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -791.899786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.899786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.681713 (E_RNA) where: Base-Base interactions energy: -568.982 where: short stacking energy: -234.788 Base-Backbone interact. energy: -0.004 local terms energy: -227.696173 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -758.994711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.994711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.370559 (E_RNA) where: Base-Base interactions energy: -546.197 where: short stacking energy: -217.902 Base-Backbone interact. energy: -2.214 local terms energy: -225.958939 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -766.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.794994 (E_RNA) where: Base-Base interactions energy: -542.806 where: short stacking energy: -223.178 Base-Backbone interact. energy: 0.791 local terms energy: -226.779852 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -710.388122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.388122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.754928 (E_RNA) where: Base-Base interactions energy: -490.333 where: short stacking energy: -202.071 Base-Backbone interact. energy: 2.378 local terms energy: -222.799818 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -652.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.093770 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -161.345 Base-Backbone interact. energy: -1.876 local terms energy: -213.796357 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -630.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.518028 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -168.986 Base-Backbone interact. energy: -1.118 local terms energy: -195.469791 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -594.525130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543646 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -163.178 Base-Backbone interact. energy: -1.083 local terms energy: -174.455146 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -879.611682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.611682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.625030 (E_RNA) where: Base-Base interactions energy: -624.420 where: short stacking energy: -257.102 Base-Backbone interact. energy: -1.406 local terms energy: -258.799805 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -845.097537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.097537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.137065 (E_RNA) where: Base-Base interactions energy: -602.905 where: short stacking energy: -252.805 Base-Backbone interact. energy: -0.498 local terms energy: -246.734470 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 5.040 (S_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: 375 Temperature: 1.000000 Total energy: -820.368568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.368568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.691429 (E_RNA) where: Base-Base interactions energy: -595.120 where: short stacking energy: -229.945 Base-Backbone interact. energy: 0.492 local terms energy: -227.063456 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -814.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.050861 (E_RNA) where: Base-Base interactions energy: -565.500 where: short stacking energy: -220.059 Base-Backbone interact. energy: -1.550 local terms energy: -253.001328 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -771.289126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.289126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.918989 (E_RNA) where: Base-Base interactions energy: -568.609 where: short stacking energy: -213.837 Base-Backbone interact. energy: 1.168 local terms energy: -214.478419 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -736.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.662467 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -206.766 Base-Backbone interact. energy: -2.019 local terms energy: -215.242717 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. 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: -722.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.550125 (E_RNA) where: Base-Base interactions energy: -503.408 where: short stacking energy: -195.357 Base-Backbone interact. energy: -0.184 local terms energy: -220.957316 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -633.644096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.644096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570221 (E_RNA) where: Base-Base interactions energy: -460.931 where: short stacking energy: -163.272 Base-Backbone interact. energy: -2.215 local terms energy: -171.424008 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -624.357190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.357190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.971511 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -176.514 Base-Backbone interact. energy: -1.294 local terms energy: -198.200301 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -602.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366440 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -180.310 Base-Backbone interact. energy: -0.597 local terms energy: -169.414691 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 2.944 (S_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: 376 Temperature: 0.900000 Total energy: -869.455106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.455106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.600540 (E_RNA) where: Base-Base interactions energy: -618.024 where: short stacking energy: -247.024 Base-Backbone interact. energy: -0.448 local terms energy: -257.127900 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -855.666277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.666277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.916899 (E_RNA) where: Base-Base interactions energy: -598.426 where: short stacking energy: -241.274 Base-Backbone interact. energy: -0.277 local terms energy: -264.214712 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -829.865738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.865738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.354700 (E_RNA) where: Base-Base interactions energy: -584.289 where: short stacking energy: -220.074 Base-Backbone interact. energy: -0.705 local terms energy: -250.360143 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -784.933493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.933493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.054746 (E_RNA) where: Base-Base interactions energy: -549.582 where: short stacking energy: -209.509 Base-Backbone interact. energy: -1.406 local terms energy: -235.066706 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -751.417931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.417931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.302867 (E_RNA) where: Base-Base interactions energy: -546.357 where: short stacking energy: -217.594 Base-Backbone interact. energy: -1.659 local terms energy: -216.286649 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -703.396869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.396869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.865885 (E_RNA) where: Base-Base interactions energy: -501.032 where: short stacking energy: -218.791 Base-Backbone interact. energy: -0.989 local terms energy: -203.845083 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -671.733414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.882712 (E_RNA) where: Base-Base interactions energy: -472.282 where: short stacking energy: -200.221 Base-Backbone interact. energy: -1.870 local terms energy: -197.731348 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -627.472138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.472138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.781943 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.591 local terms energy: -212.138727 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -597.854938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.854938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602509 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.509 local terms energy: -192.050479 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -582.898887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081605 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -168.874 Base-Backbone interact. energy: -2.264 local terms energy: -185.136689 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -875.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.729600 (E_RNA) where: Base-Base interactions energy: -610.428 where: short stacking energy: -238.293 Base-Backbone interact. energy: -1.410 local terms energy: -268.891304 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -851.591605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.591605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.423055 (E_RNA) where: Base-Base interactions energy: -586.428 where: short stacking energy: -240.595 Base-Backbone interact. energy: -0.166 local terms energy: -272.829082 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -812.869004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.869004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.515669 (E_RNA) where: Base-Base interactions energy: -566.428 where: short stacking energy: -225.901 Base-Backbone interact. energy: -3.112 local terms energy: -249.975404 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -64.318 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -767.731329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.731329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.368247 (E_RNA) where: Base-Base interactions energy: -554.339 where: short stacking energy: -217.833 Base-Backbone interact. energy: -0.526 local terms energy: -225.503833 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 12.637 (S_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: 377 Temperature: 1.100000 Total energy: -759.784371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.784371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.813766 (E_RNA) where: Base-Base interactions energy: -538.071 where: short stacking energy: -226.059 Base-Backbone interact. energy: -0.249 local terms energy: -222.494451 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -759.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.162763 (E_RNA) where: Base-Base interactions energy: -524.959 where: short stacking energy: -215.032 Base-Backbone interact. energy: 2.947 local terms energy: -239.150537 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -664.125489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.125489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.066183 (E_RNA) where: Base-Base interactions energy: -459.861 where: short stacking energy: -182.227 Base-Backbone interact. energy: -2.138 local terms energy: -203.067453 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -653.280278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.280278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.229432 (E_RNA) where: Base-Base interactions energy: -452.935 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.819 local terms energy: -202.475108 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -613.918986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.027617 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.933 local terms energy: -196.898280 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -586.640803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444003 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -163.795 Base-Backbone interact. energy: 1.188 local terms energy: -183.735675 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -881.336392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.336392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.822200 (E_RNA) where: Base-Base interactions energy: -611.952 where: short stacking energy: -243.028 Base-Backbone interact. energy: -1.158 local terms energy: -273.712401 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -865.249492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.249492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.907396 (E_RNA) where: Base-Base interactions energy: -621.458 where: short stacking energy: -261.972 Base-Backbone interact. energy: -0.699 local terms energy: -249.749960 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -816.111924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.111924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.764791 (E_RNA) where: Base-Base interactions energy: -576.433 where: short stacking energy: -236.393 Base-Backbone interact. energy: -0.890 local terms energy: -245.442541 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -777.019468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.019468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.690099 (E_RNA) where: Base-Base interactions energy: -566.440 where: short stacking energy: -220.176 Base-Backbone interact. energy: 0.061 local terms energy: -221.310955 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -760.078011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.078011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.979176 (E_RNA) where: Base-Base interactions energy: -523.838 where: short stacking energy: -235.976 Base-Backbone interact. energy: -0.955 local terms energy: -238.185887 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -736.643252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.643252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.367710 (E_RNA) where: Base-Base interactions energy: -532.477 where: short stacking energy: -205.093 Base-Backbone interact. energy: 0.040 local terms energy: -205.930981 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -670.049344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.049344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.196775 (E_RNA) where: Base-Base interactions energy: -474.061 where: short stacking energy: -186.692 Base-Backbone interact. energy: 0.253 local terms energy: -197.389738 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -683.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.845259 (E_RNA) where: Base-Base interactions energy: -484.874 where: short stacking energy: -198.329 Base-Backbone interact. energy: -2.289 local terms energy: -197.681449 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -636.824719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.824719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.521550 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.277 local terms energy: -201.659662 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -590.317028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002036 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -183.202 Base-Backbone interact. energy: -1.199 local terms energy: -169.655315 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -875.512375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.512375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.209023 (E_RNA) where: Base-Base interactions energy: -615.301 where: short stacking energy: -254.274 Base-Backbone interact. energy: 0.323 local terms energy: -265.230920 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -863.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.714480 (E_RNA) where: Base-Base interactions energy: -610.650 where: short stacking energy: -251.252 Base-Backbone interact. energy: -0.763 local terms energy: -258.301092 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -846.953821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.953821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.722491 (E_RNA) where: Base-Base interactions energy: -596.738 where: short stacking energy: -250.965 Base-Backbone interact. energy: -1.164 local terms energy: -254.820664 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -775.453815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.453815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.922770 (E_RNA) where: Base-Base interactions energy: -531.812 where: short stacking energy: -220.065 Base-Backbone interact. energy: 0.273 local terms energy: -246.383852 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -744.112152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.112152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.121817 (E_RNA) where: Base-Base interactions energy: -532.948 where: short stacking energy: -214.140 Base-Backbone interact. energy: -0.558 local terms energy: -221.616559 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -727.356404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.356404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.678364 (E_RNA) where: Base-Base interactions energy: -519.955 where: short stacking energy: -198.697 Base-Backbone interact. energy: -0.071 local terms energy: -208.652082 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -684.082468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.082468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.631276 (E_RNA) where: Base-Base interactions energy: -458.885 where: short stacking energy: -189.033 Base-Backbone interact. energy: -0.246 local terms energy: -225.500042 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -638.609817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.609817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.630150 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -174.249 Base-Backbone interact. energy: 0.889 local terms energy: -206.753672 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -642.310901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.310901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.366018 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -181.588 Base-Backbone interact. energy: -0.483 local terms energy: -188.837054 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -579.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955724 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -165.167 Base-Backbone interact. energy: 1.518 local terms energy: -174.555880 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -869.552476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.552476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.954586 (E_RNA) where: Base-Base interactions energy: -611.265 where: short stacking energy: -247.472 Base-Backbone interact. energy: -0.722 local terms energy: -263.967474 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -848.958728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.958728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.852292 (E_RNA) where: Base-Base interactions energy: -584.650 where: short stacking energy: -236.726 Base-Backbone interact. energy: -1.423 local terms energy: -269.779347 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -69.622 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -824.462060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.462060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.832413 (E_RNA) where: Base-Base interactions energy: -569.592 where: short stacking energy: -244.406 Base-Backbone interact. energy: -2.131 local terms energy: -259.109404 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -803.635502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.635502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.891462 (E_RNA) where: Base-Base interactions energy: -561.749 where: short stacking energy: -232.036 Base-Backbone interact. energy: 0.253 local terms energy: -246.395783 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -748.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.132642 (E_RNA) where: Base-Base interactions energy: -549.058 where: short stacking energy: -227.418 Base-Backbone interact. energy: 2.292 local terms energy: -213.366727 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 11.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -718.165700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.165700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.056251 (E_RNA) where: Base-Base interactions energy: -506.559 where: short stacking energy: -197.868 Base-Backbone interact. energy: -2.465 local terms energy: -210.032729 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -696.205021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186461 (E_RNA) where: Base-Base interactions energy: -462.596 where: short stacking energy: -189.506 Base-Backbone interact. energy: -2.345 local terms energy: -232.246090 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -619.655183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.655183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.796727 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -184.998 Base-Backbone interact. energy: -0.646 local terms energy: -191.776394 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -644.649340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.649340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.993252 (E_RNA) where: Base-Base interactions energy: -453.401 where: short stacking energy: -181.687 Base-Backbone interact. energy: -1.196 local terms energy: -199.395576 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -597.960747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549044 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -176.841 Base-Backbone interact. energy: 1.836 local terms energy: -176.925080 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -872.953043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.953043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.286138 (E_RNA) where: Base-Base interactions energy: -625.384 where: short stacking energy: -255.659 Base-Backbone interact. energy: -0.781 local terms energy: -252.121044 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -834.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.143357 (E_RNA) where: Base-Base interactions energy: -588.292 where: short stacking energy: -227.476 Base-Backbone interact. energy: -0.093 local terms energy: -252.758147 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -797.766845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.766845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.868908 (E_RNA) where: Base-Base interactions energy: -556.295 where: short stacking energy: -207.522 Base-Backbone interact. energy: -1.868 local terms energy: -245.706801 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -759.490655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.490655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.844166 (E_RNA) where: Base-Base interactions energy: -538.199 where: short stacking energy: -217.401 Base-Backbone interact. energy: -2.507 local terms energy: -231.138111 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -778.838562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.838562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.107853 (E_RNA) where: Base-Base interactions energy: -555.007 where: short stacking energy: -231.550 Base-Backbone interact. energy: -2.571 local terms energy: -226.530508 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -743.825383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.825383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.459919 (E_RNA) where: Base-Base interactions energy: -520.916 where: short stacking energy: -203.026 Base-Backbone interact. energy: -1.682 local terms energy: -221.861442 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -692.214970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.214970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.726174 (E_RNA) where: Base-Base interactions energy: -473.151 where: short stacking energy: -201.315 Base-Backbone interact. energy: -0.365 local terms energy: -219.210680 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -657.932513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.945000 (E_RNA) where: Base-Base interactions energy: -455.200 where: short stacking energy: -166.861 Base-Backbone interact. energy: -1.819 local terms energy: -203.926204 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -594.956562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827631 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -157.483 Base-Backbone interact. energy: -2.778 local terms energy: -187.815061 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -581.078108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604077 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -159.357 Base-Backbone interact. energy: 4.013 local terms energy: -171.334761 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -861.191417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.191417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.709731 (E_RNA) where: Base-Base interactions energy: -606.522 where: short stacking energy: -250.261 Base-Backbone interact. energy: 0.174 local terms energy: -260.361396 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 5.518 (S_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: 382 Temperature: 0.950000 Total energy: -860.890250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.890250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.497784 (E_RNA) where: Base-Base interactions energy: -611.297 where: short stacking energy: -248.476 Base-Backbone interact. energy: 5.643 local terms energy: -259.843211 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -838.676428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.676428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.022885 (E_RNA) where: Base-Base interactions energy: -595.864 where: short stacking energy: -231.234 Base-Backbone interact. energy: 0.397 local terms energy: -248.556099 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -787.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.814463 (E_RNA) where: Base-Base interactions energy: -569.720 where: short stacking energy: -230.922 Base-Backbone interact. energy: -1.484 local terms energy: -226.610241 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -735.774614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.413759 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -194.687 Base-Backbone interact. energy: -0.282 local terms energy: -208.129906 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -763.963382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.963382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.451947 (E_RNA) where: Base-Base interactions energy: -548.299 where: short stacking energy: -208.881 Base-Backbone interact. energy: -1.446 local terms energy: -219.706991 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -678.150861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.150861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.567943 (E_RNA) where: Base-Base interactions energy: -458.598 where: short stacking energy: -185.733 Base-Backbone interact. energy: -1.680 local terms energy: -220.290739 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -664.027408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.027408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.858003 (E_RNA) where: Base-Base interactions energy: -456.577 where: short stacking energy: -188.373 Base-Backbone interact. energy: 0.782 local terms energy: -209.063126 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -592.297192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562358 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.598 local terms energy: -168.364062 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -598.524357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025668 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -155.825 Base-Backbone interact. energy: -1.754 local terms energy: -184.467924 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -866.486887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.124713 (E_RNA) where: Base-Base interactions energy: -604.812 where: short stacking energy: -241.754 Base-Backbone interact. energy: -0.641 local terms energy: -266.671706 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -853.366697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.366697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.224961 (E_RNA) where: Base-Base interactions energy: -614.604 where: short stacking energy: -254.979 Base-Backbone interact. energy: 1.170 local terms energy: -245.791673 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -836.691950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.691950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.308749 (E_RNA) where: Base-Base interactions energy: -593.528 where: short stacking energy: -245.983 Base-Backbone interact. energy: -2.505 local terms energy: -247.275703 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -768.885438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.885438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.490231 (E_RNA) where: Base-Base interactions energy: -545.270 where: short stacking energy: -223.717 Base-Backbone interact. energy: 1.378 local terms energy: -234.598031 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -726.435890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.435890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.559192 (E_RNA) where: Base-Base interactions energy: -509.732 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.651 local terms energy: -216.175641 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -760.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.681317 (E_RNA) where: Base-Base interactions energy: -531.940 where: short stacking energy: -220.848 Base-Backbone interact. energy: -1.376 local terms energy: -232.365303 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -701.840728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.840728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.901282 (E_RNA) where: Base-Base interactions energy: -478.563 where: short stacking energy: -199.092 Base-Backbone interact. energy: -1.567 local terms energy: -224.771124 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -651.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.245564 (E_RNA) where: Base-Base interactions energy: -468.045 where: short stacking energy: -201.046 Base-Backbone interact. energy: 4.043 local terms energy: -190.243822 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -632.072277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.011875 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.667 local terms energy: -187.593575 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -600.433272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590345 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -159.064 Base-Backbone interact. energy: 1.131 local terms energy: -183.371264 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -879.763378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.763378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.494200 (E_RNA) where: Base-Base interactions energy: -616.998 where: short stacking energy: -242.284 Base-Backbone interact. energy: -1.346 local terms energy: -267.150498 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -850.277432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.277432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.735231 (E_RNA) where: Base-Base interactions energy: -595.597 where: short stacking energy: -238.723 Base-Backbone interact. energy: -0.659 local terms energy: -259.478886 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -817.318993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.318993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.192625 (E_RNA) where: Base-Base interactions energy: -573.043 where: short stacking energy: -238.342 Base-Backbone interact. energy: -1.230 local terms energy: -247.920100 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -771.032500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.032500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.595804 (E_RNA) where: Base-Base interactions energy: -541.315 where: short stacking energy: -207.008 Base-Backbone interact. energy: -1.472 local terms energy: -238.808962 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -750.702289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.702289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.616564 (E_RNA) where: Base-Base interactions energy: -511.687 where: short stacking energy: -201.330 Base-Backbone interact. energy: -1.613 local terms energy: -243.316600 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -720.714370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.714370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.116570 (E_RNA) where: Base-Base interactions energy: -509.738 where: short stacking energy: -198.025 Base-Backbone interact. energy: -0.475 local terms energy: -211.904123 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -708.089397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.089397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.600956 (E_RNA) where: Base-Base interactions energy: -487.641 where: short stacking energy: -203.658 Base-Backbone interact. energy: -1.921 local terms energy: -221.039550 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -652.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.387102 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -190.354 Base-Backbone interact. energy: -0.820 local terms energy: -207.356540 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -618.292215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.292215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.088262 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -178.248 Base-Backbone interact. energy: -1.041 local terms energy: -179.519493 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -600.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784252 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -171.090 Base-Backbone interact. energy: -1.177 local terms energy: -177.085540 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -858.904762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.904762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.951308 (E_RNA) where: Base-Base interactions energy: -597.076 where: short stacking energy: -231.259 Base-Backbone interact. energy: -0.926 local terms energy: -265.949323 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -844.167511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.167511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.375436 (E_RNA) where: Base-Base interactions energy: -584.049 where: short stacking energy: -245.984 Base-Backbone interact. energy: -1.386 local terms energy: -264.940070 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -819.775726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.775726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.214305 (E_RNA) where: Base-Base interactions energy: -571.668 where: short stacking energy: -240.235 Base-Backbone interact. energy: -1.273 local terms energy: -252.273408 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -785.578478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.578478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.251642 (E_RNA) where: Base-Base interactions energy: -547.854 where: short stacking energy: -229.929 Base-Backbone interact. energy: -1.441 local terms energy: -241.955884 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 5.673 (S_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: 385 Temperature: 1.100000 Total energy: -764.343988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.343988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.144480 (E_RNA) where: Base-Base interactions energy: -553.152 where: short stacking energy: -210.424 Base-Backbone interact. energy: 0.382 local terms energy: -223.375166 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 11.800 (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: 385 Temperature: 1.150000 Total energy: -763.578495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.578495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.596189 (E_RNA) where: Base-Base interactions energy: -530.968 where: short stacking energy: -223.256 Base-Backbone interact. energy: -1.604 local terms energy: -233.024734 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -696.469187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.469187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.235068 (E_RNA) where: Base-Base interactions energy: -501.583 where: short stacking energy: -197.664 Base-Backbone interact. energy: -0.758 local terms energy: -194.893653 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -676.414073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.414073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.757083 (E_RNA) where: Base-Base interactions energy: -469.390 where: short stacking energy: -186.548 Base-Backbone interact. energy: -0.962 local terms energy: -210.404894 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -632.290375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.290375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.352700 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -186.596 Base-Backbone interact. energy: -1.886 local terms energy: -202.915811 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -609.908113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977462 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.940 local terms energy: -198.294432 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -872.048100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.048100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.586032 (E_RNA) where: Base-Base interactions energy: -623.841 where: short stacking energy: -257.124 Base-Backbone interact. energy: -0.521 local terms energy: -253.224002 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -836.317188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.317188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.283385 (E_RNA) where: Base-Base interactions energy: -592.702 where: short stacking energy: -234.995 Base-Backbone interact. energy: -2.216 local terms energy: -247.364850 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -811.064774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.064774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.469308 (E_RNA) where: Base-Base interactions energy: -566.285 where: short stacking energy: -229.118 Base-Backbone interact. energy: -0.332 local terms energy: -250.851577 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -802.868610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.868610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.121721 (E_RNA) where: Base-Base interactions energy: -564.603 where: short stacking energy: -233.986 Base-Backbone interact. energy: -1.028 local terms energy: -243.490561 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: 6.253 (S_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: 386 Temperature: 1.100000 Total energy: -758.834342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.834342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.782761 (E_RNA) where: Base-Base interactions energy: -536.932 where: short stacking energy: -219.610 Base-Backbone interact. energy: 0.592 local terms energy: -234.442518 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -713.712574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.712574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.097424 (E_RNA) where: Base-Base interactions energy: -485.692 where: short stacking energy: -200.337 Base-Backbone interact. energy: -1.562 local terms energy: -226.844045 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -662.733540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.733540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.735204 (E_RNA) where: Base-Base interactions energy: -456.280 where: short stacking energy: -176.019 Base-Backbone interact. energy: -1.967 local terms energy: -205.488331 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -651.718339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.718339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.497950 (E_RNA) where: Base-Base interactions energy: -454.888 where: short stacking energy: -181.842 Base-Backbone interact. energy: -0.031 local terms energy: -198.578411 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -614.335872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137424 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.387 local terms energy: -186.264660 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -598.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138981 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -177.731 Base-Backbone interact. energy: 2.717 local terms energy: -172.922899 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -870.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.212749 (E_RNA) where: Base-Base interactions energy: -611.511 where: short stacking energy: -249.339 Base-Backbone interact. energy: -1.081 local terms energy: -262.621025 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -840.948868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.948868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.316710 (E_RNA) where: Base-Base interactions energy: -587.072 where: short stacking energy: -235.517 Base-Backbone interact. energy: -1.168 local terms energy: -260.076404 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -72.576 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -811.873918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.873918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.230155 (E_RNA) where: Base-Base interactions energy: -575.890 where: short stacking energy: -230.052 Base-Backbone interact. energy: -1.082 local terms energy: -240.258572 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -807.573327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.573327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.817137 (E_RNA) where: Base-Base interactions energy: -567.494 where: short stacking energy: -239.691 Base-Backbone interact. energy: -1.771 local terms energy: -243.552570 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -756.322388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.322388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.057891 (E_RNA) where: Base-Base interactions energy: -545.450 where: short stacking energy: -202.960 Base-Backbone interact. energy: -0.922 local terms energy: -222.686700 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 12.736 (S_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: 387 Temperature: 1.150000 Total energy: -702.868543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.868543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.524856 (E_RNA) where: Base-Base interactions energy: -471.384 where: short stacking energy: -201.500 Base-Backbone interact. energy: -0.887 local terms energy: -231.253947 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -693.765917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.765917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.789776 (E_RNA) where: Base-Base interactions energy: -480.738 where: short stacking energy: -204.666 Base-Backbone interact. energy: 1.041 local terms energy: -217.092964 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -649.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.046237 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -185.718 Base-Backbone interact. energy: -0.343 local terms energy: -205.140285 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -645.099697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.099697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.340468 (E_RNA) where: Base-Base interactions energy: -471.822 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.412 local terms energy: -174.106195 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -576.989661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419871 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -159.276 Base-Backbone interact. energy: -2.088 local terms energy: -175.923857 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -867.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.996929 (E_RNA) where: Base-Base interactions energy: -609.161 where: short stacking energy: -237.541 Base-Backbone interact. energy: -2.070 local terms energy: -261.765973 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -835.063642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.063642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.263360 (E_RNA) where: Base-Base interactions energy: -587.335 where: short stacking energy: -241.639 Base-Backbone interact. energy: -0.794 local terms energy: -253.135184 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 6.200 (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: 388 Temperature: 1.000000 Total energy: -814.129358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.129358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.140650 (E_RNA) where: Base-Base interactions energy: -569.615 where: short stacking energy: -224.293 Base-Backbone interact. energy: -1.411 local terms energy: -250.115144 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -820.460332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.460332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.747372 (E_RNA) where: Base-Base interactions energy: -579.801 where: short stacking energy: -223.728 Base-Backbone interact. energy: 2.601 local terms energy: -249.547329 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -745.021153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.021153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.913525 (E_RNA) where: Base-Base interactions energy: -533.371 where: short stacking energy: -203.633 Base-Backbone interact. energy: -1.725 local terms energy: -220.817383 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 10.892 (S_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: 388 Temperature: 1.150000 Total energy: -711.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.814675 (E_RNA) where: Base-Base interactions energy: -492.180 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.426 local terms energy: -219.208901 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -710.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.507468 (E_RNA) where: Base-Base interactions energy: -484.248 where: short stacking energy: -216.320 Base-Backbone interact. energy: -0.472 local terms energy: -226.787232 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -668.018128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.012293 (E_RNA) where: Base-Base interactions energy: -464.815 where: short stacking energy: -199.266 Base-Backbone interact. energy: -1.295 local terms energy: -202.902469 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -623.776191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.776191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.840368 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.685 local terms energy: -182.840173 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -631.330121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.330121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.804575 (E_RNA) where: Base-Base interactions energy: -454.753 where: short stacking energy: -169.671 Base-Backbone interact. energy: -1.276 local terms energy: -176.776263 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -869.194730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.194730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.907198 (E_RNA) where: Base-Base interactions energy: -612.326 where: short stacking energy: -233.511 Base-Backbone interact. energy: -1.464 local terms energy: -261.117365 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -838.537280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.537280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.947267 (E_RNA) where: Base-Base interactions energy: -583.917 where: short stacking energy: -235.954 Base-Backbone interact. energy: -0.663 local terms energy: -259.367015 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -810.017342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.017342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.335180 (E_RNA) where: Base-Base interactions energy: -578.594 where: short stacking energy: -243.019 Base-Backbone interact. energy: -1.571 local terms energy: -236.170088 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -812.655774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.655774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.915391 (E_RNA) where: Base-Base interactions energy: -569.797 where: short stacking energy: -226.390 Base-Backbone interact. energy: -0.201 local terms energy: -247.917364 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -755.800433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.800433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.560159 (E_RNA) where: Base-Base interactions energy: -542.386 where: short stacking energy: -226.109 Base-Backbone interact. energy: 0.500 local terms energy: -225.674725 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -709.469300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.469300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.145640 (E_RNA) where: Base-Base interactions energy: -498.765 where: short stacking energy: -198.824 Base-Backbone interact. energy: -0.334 local terms energy: -211.047416 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -695.152853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.653854 (E_RNA) where: Base-Base interactions energy: -483.982 where: short stacking energy: -200.357 Base-Backbone interact. energy: -0.676 local terms energy: -210.995958 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -633.505321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.505321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.348379 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -179.480 Base-Backbone interact. energy: -0.759 local terms energy: -191.639241 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -670.366555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.366555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.745970 (E_RNA) where: Base-Base interactions energy: -471.944 where: short stacking energy: -203.493 Base-Backbone interact. energy: -1.920 local terms energy: -196.882421 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -610.963381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.569645 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -166.531 Base-Backbone interact. energy: -2.349 local terms energy: -187.388396 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -879.811862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.811862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.021377 (E_RNA) where: Base-Base interactions energy: -622.230 where: short stacking energy: -251.850 Base-Backbone interact. energy: 0.760 local terms energy: -263.552124 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -848.651289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.651289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.198644 (E_RNA) where: Base-Base interactions energy: -586.512 where: short stacking energy: -242.238 Base-Backbone interact. energy: -0.902 local terms energy: -267.784390 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -818.146579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.146579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.237253 (E_RNA) where: Base-Base interactions energy: -569.155 where: short stacking energy: -230.785 Base-Backbone interact. energy: -0.899 local terms energy: -254.183463 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -787.210898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.210898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.190590 (E_RNA) where: Base-Base interactions energy: -562.710 where: short stacking energy: -225.325 Base-Backbone interact. energy: 1.150 local terms energy: -229.630499 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -727.197751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.197751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.878420 (E_RNA) where: Base-Base interactions energy: -505.231 where: short stacking energy: -215.934 Base-Backbone interact. energy: -2.779 local terms energy: -219.868752 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -767.462390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.462390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.615300 (E_RNA) where: Base-Base interactions energy: -566.577 where: short stacking energy: -230.364 Base-Backbone interact. energy: 2.206 local terms energy: -215.244046 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -645.469713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.469713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.875954 (E_RNA) where: Base-Base interactions energy: -447.785 where: short stacking energy: -181.368 Base-Backbone interact. energy: -1.844 local terms energy: -198.246541 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -670.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.456170 (E_RNA) where: Base-Base interactions energy: -460.619 where: short stacking energy: -181.899 Base-Backbone interact. energy: -0.737 local terms energy: -210.100314 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -636.249234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.249234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.907209 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -198.048 Base-Backbone interact. energy: -2.318 local terms energy: -201.544188 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -603.771245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.725691 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -155.566 Base-Backbone interact. energy: 1.277 local terms energy: -183.731257 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -873.651461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.651461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.904378 (E_RNA) where: Base-Base interactions energy: -623.677 where: short stacking energy: -249.297 Base-Backbone interact. energy: 0.382 local terms energy: -255.608757 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -830.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.759674 (E_RNA) where: Base-Base interactions energy: -596.458 where: short stacking energy: -224.324 Base-Backbone interact. energy: -1.078 local terms energy: -238.223953 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -848.560011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.560011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.244046 (E_RNA) where: Base-Base interactions energy: -586.433 where: short stacking energy: -231.886 Base-Backbone interact. energy: -2.375 local terms energy: -265.436616 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 5.684 (S_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: 391 Temperature: 1.050000 Total energy: -784.740227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.740227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.791422 (E_RNA) where: Base-Base interactions energy: -561.303 where: short stacking energy: -211.955 Base-Backbone interact. energy: -2.564 local terms energy: -226.924829 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -761.778869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.778869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.448226 (E_RNA) where: Base-Base interactions energy: -529.661 where: short stacking energy: -208.970 Base-Backbone interact. energy: -2.124 local terms energy: -233.663244 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -746.388245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.388245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.442061 (E_RNA) where: Base-Base interactions energy: -519.426 where: short stacking energy: -210.115 Base-Backbone interact. energy: 0.835 local terms energy: -239.851508 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 12.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -656.829341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.829341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.479615 (E_RNA) where: Base-Base interactions energy: -471.108 where: short stacking energy: -196.842 Base-Backbone interact. energy: -0.861 local terms energy: -186.510172 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -637.048680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.048680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.381110 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -179.737 Base-Backbone interact. energy: -1.226 local terms energy: -196.888418 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -631.500665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.500665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.443069 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -191.963 Base-Backbone interact. energy: -1.652 local terms energy: -188.090462 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -596.619666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719151 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -153.671 Base-Backbone interact. energy: 1.265 local terms energy: -181.897728 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -868.316383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.316383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.575899 (E_RNA) where: Base-Base interactions energy: -606.253 where: short stacking energy: -251.440 Base-Backbone interact. energy: -1.602 local terms energy: -265.721267 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -843.569670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.569670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.381873 (E_RNA) where: Base-Base interactions energy: -607.534 where: short stacking energy: -239.488 Base-Backbone interact. energy: 3.381 local terms energy: -245.229084 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -835.420596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.420596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.655631 (E_RNA) where: Base-Base interactions energy: -581.038 where: short stacking energy: -225.492 Base-Backbone interact. energy: -0.617 local terms energy: -259.000300 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -784.799009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.799009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.537359 (E_RNA) where: Base-Base interactions energy: -565.455 where: short stacking energy: -220.204 Base-Backbone interact. energy: 1.055 local terms energy: -223.136654 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -763.143740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.143740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.418635 (E_RNA) where: Base-Base interactions energy: -548.889 where: short stacking energy: -227.216 Base-Backbone interact. energy: -0.390 local terms energy: -225.139433 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -748.567261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.567261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.470455 (E_RNA) where: Base-Base interactions energy: -532.841 where: short stacking energy: -204.885 Base-Backbone interact. energy: 2.673 local terms energy: -222.302678 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -661.962634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.962634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.483607 (E_RNA) where: Base-Base interactions energy: -459.559 where: short stacking energy: -189.286 Base-Backbone interact. energy: -0.846 local terms energy: -206.078782 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 4.521 (S_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: 392 Temperature: 1.250000 Total energy: -659.778918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.778918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.562302 (E_RNA) where: Base-Base interactions energy: -453.841 where: short stacking energy: -193.416 Base-Backbone interact. energy: -0.864 local terms energy: -206.857873 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -647.979967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.979967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.249260 (E_RNA) where: Base-Base interactions energy: -447.685 where: short stacking energy: -196.718 Base-Backbone interact. energy: -1.911 local terms energy: -199.653254 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -574.904730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784518 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -177.554 Base-Backbone interact. energy: 2.749 local terms energy: -168.013193 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -875.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.182069 (E_RNA) where: Base-Base interactions energy: -620.781 where: short stacking energy: -250.775 Base-Backbone interact. energy: -1.237 local terms energy: -258.164197 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -854.252918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.487663 (E_RNA) where: Base-Base interactions energy: -615.160 where: short stacking energy: -238.983 Base-Backbone interact. energy: -2.307 local terms energy: -242.019911 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -822.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.861273 (E_RNA) where: Base-Base interactions energy: -581.619 where: short stacking energy: -237.630 Base-Backbone interact. energy: -1.418 local terms energy: -245.824215 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -816.307909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.307909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.882811 (E_RNA) where: Base-Base interactions energy: -570.264 where: short stacking energy: -232.084 Base-Backbone interact. energy: 1.185 local terms energy: -250.803375 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -769.009735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.009735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.165918 (E_RNA) where: Base-Base interactions energy: -552.664 where: short stacking energy: -209.480 Base-Backbone interact. energy: -2.554 local terms energy: -224.947802 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -719.974573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.974573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.072141 (E_RNA) where: Base-Base interactions energy: -494.427 where: short stacking energy: -219.811 Base-Backbone interact. energy: -0.696 local terms energy: -229.949351 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -632.854687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.854687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.830099 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -175.065 Base-Backbone interact. energy: -2.165 local terms energy: -203.209187 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -659.545432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.545432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.114961 (E_RNA) where: Base-Base interactions energy: -459.025 where: short stacking energy: -186.610 Base-Backbone interact. energy: -1.642 local terms energy: -199.447984 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -596.317748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619709 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -173.261 Base-Backbone interact. energy: 0.290 local terms energy: -199.360129 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -568.614858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426772 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -166.136 Base-Backbone interact. energy: 1.332 local terms energy: -179.404610 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -874.733589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.733589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.026960 (E_RNA) where: Base-Base interactions energy: -620.126 where: short stacking energy: -255.644 Base-Backbone interact. energy: 1.397 local terms energy: -262.298524 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -846.882749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.882749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.163527 (E_RNA) where: Base-Base interactions energy: -605.870 where: short stacking energy: -228.962 Base-Backbone interact. energy: 0.421 local terms energy: -247.714092 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -814.701043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.701043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.485447 (E_RNA) where: Base-Base interactions energy: -571.637 where: short stacking energy: -217.948 Base-Backbone interact. energy: -1.455 local terms energy: -244.393374 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -798.008384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.008384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.013383 (E_RNA) where: Base-Base interactions energy: -565.821 where: short stacking energy: -223.975 Base-Backbone interact. energy: -0.969 local terms energy: -238.223040 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 7.005 (S_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: 394 Temperature: 1.100000 Total energy: -787.790657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.790657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.890305 (E_RNA) where: Base-Base interactions energy: -566.529 where: short stacking energy: -230.061 Base-Backbone interact. energy: 0.720 local terms energy: -234.081164 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -751.172045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.172045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.519488 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -225.803 Base-Backbone interact. energy: -0.238 local terms energy: -220.801893 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -667.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.064022 (E_RNA) where: Base-Base interactions energy: -473.769 where: short stacking energy: -194.122 Base-Backbone interact. energy: -1.525 local terms energy: -192.770116 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -620.090483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.090483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.002746 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.417 local terms energy: -200.120600 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. 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: -603.908690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808458 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.434 local terms energy: -209.895902 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -606.576516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380750 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -166.662 Base-Backbone interact. energy: -1.552 local terms energy: -180.253279 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -869.633242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.633242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.909447 (E_RNA) where: Base-Base interactions energy: -606.812 where: short stacking energy: -247.661 Base-Backbone interact. energy: -4.111 local terms energy: -263.986495 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -843.729476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.729476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.713478 (E_RNA) where: Base-Base interactions energy: -604.793 where: short stacking energy: -235.527 Base-Backbone interact. energy: -1.894 local terms energy: -243.026434 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -780.348285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.348285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.554289 (E_RNA) where: Base-Base interactions energy: -557.380 where: short stacking energy: -198.240 Base-Backbone interact. energy: -1.188 local terms energy: -223.986158 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -812.892812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.892812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.627720 (E_RNA) where: Base-Base interactions energy: -555.963 where: short stacking energy: -224.478 Base-Backbone interact. energy: -0.302 local terms energy: -261.362579 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 4.735 (S_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: 395 Temperature: 1.100000 Total energy: -758.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.882331 (E_RNA) where: Base-Base interactions energy: -538.036 where: short stacking energy: -207.285 Base-Backbone interact. energy: -4.012 local terms energy: -228.834417 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -751.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.156870 (E_RNA) where: Base-Base interactions energy: -532.578 where: short stacking energy: -222.404 Base-Backbone interact. energy: 0.841 local terms energy: -225.419982 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -683.064304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.220346 (E_RNA) where: Base-Base interactions energy: -484.466 where: short stacking energy: -217.831 Base-Backbone interact. energy: -1.742 local terms energy: -198.012868 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -667.826289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.826289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.911297 (E_RNA) where: Base-Base interactions energy: -458.853 where: short stacking energy: -181.939 Base-Backbone interact. energy: -0.585 local terms energy: -209.472994 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -577.211750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098455 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -180.505 Base-Backbone interact. energy: -1.122 local terms energy: -179.192576 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -633.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.127501 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -179.194 Base-Backbone interact. energy: -2.262 local terms energy: -179.297259 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -876.265159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.265159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.520032 (E_RNA) where: Base-Base interactions energy: -623.065 where: short stacking energy: -255.606 Base-Backbone interact. energy: 1.078 local terms energy: -260.533176 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -845.472475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.472475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.192838 (E_RNA) where: Base-Base interactions energy: -590.343 where: short stacking energy: -250.994 Base-Backbone interact. energy: -3.090 local terms energy: -257.760310 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -824.995939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.995939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.458985 (E_RNA) where: Base-Base interactions energy: -588.150 where: short stacking energy: -251.606 Base-Backbone interact. energy: -2.019 local terms energy: -240.290158 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -785.475050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.475050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.010712 (E_RNA) where: Base-Base interactions energy: -545.040 where: short stacking energy: -228.008 Base-Backbone interact. energy: -0.849 local terms energy: -242.121902 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -763.174110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.174110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.492347 (E_RNA) where: Base-Base interactions energy: -549.412 where: short stacking energy: -229.083 Base-Backbone interact. energy: -1.947 local terms energy: -216.133010 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -722.443802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.443802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.677190 (E_RNA) where: Base-Base interactions energy: -518.055 where: short stacking energy: -214.213 Base-Backbone interact. energy: -2.363 local terms energy: -210.259435 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -658.259197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.259197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.132302 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -184.555 Base-Backbone interact. energy: -1.276 local terms energy: -228.056487 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -641.137802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.137802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.576796 (E_RNA) where: Base-Base interactions energy: -452.128 where: short stacking energy: -200.777 Base-Backbone interact. energy: -1.795 local terms energy: -188.653784 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -658.989602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.989602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.936192 (E_RNA) where: Base-Base interactions energy: -476.723 where: short stacking energy: -180.444 Base-Backbone interact. energy: 2.555 local terms energy: -188.768620 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -582.560697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920100 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -171.430 Base-Backbone interact. energy: -2.665 local terms energy: -167.495608 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 10.359 (S_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: 397 Temperature: 0.900000 Total energy: -883.189651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.189651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.969964 (E_RNA) where: Base-Base interactions energy: -622.775 where: short stacking energy: -250.088 Base-Backbone interact. energy: -2.379 local terms energy: -264.815946 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 6.780 (S_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: 397 Temperature: 0.950000 Total energy: -853.995411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.995411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.688172 (E_RNA) where: Base-Base interactions energy: -606.812 where: short stacking energy: -226.803 Base-Backbone interact. energy: -2.698 local terms energy: -250.178188 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -831.741583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.741583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.214174 (E_RNA) where: Base-Base interactions energy: -587.270 where: short stacking energy: -237.865 Base-Backbone interact. energy: -0.876 local terms energy: -249.068725 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -786.760196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.760196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.566891 (E_RNA) where: Base-Base interactions energy: -549.322 where: short stacking energy: -230.782 Base-Backbone interact. energy: 7.281 local terms energy: -247.526295 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -756.769102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.769102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.778841 (E_RNA) where: Base-Base interactions energy: -545.460 where: short stacking energy: -225.865 Base-Backbone interact. energy: -1.007 local terms energy: -217.312039 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 7.010 (S_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: 397 Temperature: 1.150000 Total energy: -732.923394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.923394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.241665 (E_RNA) where: Base-Base interactions energy: -524.890 where: short stacking energy: -204.691 Base-Backbone interact. energy: -2.335 local terms energy: -214.017254 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -692.042246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.042246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.853261 (E_RNA) where: Base-Base interactions energy: -454.878 where: short stacking energy: -191.214 Base-Backbone interact. energy: -0.979 local terms energy: -236.996249 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -661.174737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.174737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.843083 (E_RNA) where: Base-Base interactions energy: -471.757 where: short stacking energy: -179.330 Base-Backbone interact. energy: 1.309 local terms energy: -191.394960 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -641.627112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.627112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.859234 (E_RNA) where: Base-Base interactions energy: -451.064 where: short stacking energy: -173.411 Base-Backbone interact. energy: -1.139 local terms energy: -191.656023 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -610.332370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.765088 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -177.828 Base-Backbone interact. energy: -0.377 local terms energy: -194.012140 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -890.727052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.232962 (E_RNA) where: Base-Base interactions energy: -617.448 where: short stacking energy: -237.217 Base-Backbone interact. energy: -1.355 local terms energy: -278.430714 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: 6.506 (S_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: 398 Temperature: 0.950000 Total energy: -865.148167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.148167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.712335 (E_RNA) where: Base-Base interactions energy: -619.960 where: short stacking energy: -245.210 Base-Backbone interact. energy: 0.390 local terms energy: -252.141722 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -828.230309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.230309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.269437 (E_RNA) where: Base-Base interactions energy: -591.159 where: short stacking energy: -223.935 Base-Backbone interact. energy: -1.789 local terms energy: -240.321490 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -783.916073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.916073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.586723 (E_RNA) where: Base-Base interactions energy: -558.330 where: short stacking energy: -246.557 Base-Backbone interact. energy: -1.078 local terms energy: -226.178805 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -752.795859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.795859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.500287 (E_RNA) where: Base-Base interactions energy: -531.235 where: short stacking energy: -216.598 Base-Backbone interact. energy: -0.970 local terms energy: -226.294881 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -765.629089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.629089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.786044 (E_RNA) where: Base-Base interactions energy: -544.606 where: short stacking energy: -230.519 Base-Backbone interact. energy: 0.554 local terms energy: -228.734439 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -694.712816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.712816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.524920 (E_RNA) where: Base-Base interactions energy: -499.777 where: short stacking energy: -188.495 Base-Backbone interact. energy: -3.111 local terms energy: -196.636921 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -652.819954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.819954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.782429 (E_RNA) where: Base-Base interactions energy: -456.899 where: short stacking energy: -188.393 Base-Backbone interact. energy: -1.016 local terms energy: -195.867182 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -655.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.297964 (E_RNA) where: Base-Base interactions energy: -457.033 where: short stacking energy: -180.791 Base-Backbone interact. energy: 0.769 local terms energy: -204.034363 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -580.659854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522291 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.162 local terms energy: -194.274296 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -867.459546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.459546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.171436 (E_RNA) where: Base-Base interactions energy: -617.944 where: short stacking energy: -244.139 Base-Backbone interact. energy: -2.335 local terms energy: -252.892995 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -865.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.147070 (E_RNA) where: Base-Base interactions energy: -606.056 where: short stacking energy: -251.956 Base-Backbone interact. energy: -1.786 local terms energy: -262.305445 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 4.975 (S_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: 399 Temperature: 1.000000 Total energy: -824.687109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.687109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.088193 (E_RNA) where: Base-Base interactions energy: -575.933 where: short stacking energy: -231.411 Base-Backbone interact. energy: -2.381 local terms energy: -252.774622 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -788.963205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.963205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.720530 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -238.910 Base-Backbone interact. energy: -0.575 local terms energy: -238.506353 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -792.344048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.344048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.788224 (E_RNA) where: Base-Base interactions energy: -540.533 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.718 local terms energy: -254.537007 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -745.386836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.386836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.473900 (E_RNA) where: Base-Base interactions energy: -536.209 where: short stacking energy: -224.895 Base-Backbone interact. energy: -2.134 local terms energy: -219.131113 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 12.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -683.872831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.872831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.978798 (E_RNA) where: Base-Base interactions energy: -492.435 where: short stacking energy: -197.581 Base-Backbone interact. energy: 0.907 local terms energy: -193.450378 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -650.751622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.751622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.040007 (E_RNA) where: Base-Base interactions energy: -464.199 where: short stacking energy: -180.509 Base-Backbone interact. energy: -0.654 local terms energy: -189.187329 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -637.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.196032 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -186.400 Base-Backbone interact. energy: -0.442 local terms energy: -208.405306 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -548.340493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774648 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -151.464 Base-Backbone interact. energy: 2.546 local terms energy: -187.289748 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -866.583978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.583978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.811482 (E_RNA) where: Base-Base interactions energy: -612.838 where: short stacking energy: -244.441 Base-Backbone interact. energy: -0.675 local terms energy: -260.298442 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -75.368 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -861.422520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.422520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.998769 (E_RNA) where: Base-Base interactions energy: -610.433 where: short stacking energy: -231.625 Base-Backbone interact. energy: -1.336 local terms energy: -254.229674 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -825.040545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.040545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.208964 (E_RNA) where: Base-Base interactions energy: -572.884 where: short stacking energy: -233.685 Base-Backbone interact. energy: 5.742 local terms energy: -264.066756 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -784.337253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.337253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.314771 (E_RNA) where: Base-Base interactions energy: -555.852 where: short stacking energy: -232.703 Base-Backbone interact. energy: -1.034 local terms energy: -233.429622 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -780.748271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.748271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.133733 (E_RNA) where: Base-Base interactions energy: -550.915 where: short stacking energy: -222.152 Base-Backbone interact. energy: -0.492 local terms energy: -231.727516 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -768.140224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.140224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.088454 (E_RNA) where: Base-Base interactions energy: -557.307 where: short stacking energy: -221.234 Base-Backbone interact. energy: -1.236 local terms energy: -221.545412 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -680.650712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.650712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.615045 (E_RNA) where: Base-Base interactions energy: -482.256 where: short stacking energy: -205.240 Base-Backbone interact. energy: -0.978 local terms energy: -201.381599 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -634.598006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.598006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.284868 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -168.027 Base-Backbone interact. energy: -2.161 local terms energy: -202.059807 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -608.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282009 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.571 local terms energy: -196.285731 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -554.832202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.832202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749510 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -140.877 Base-Backbone interact. energy: -1.475 local terms energy: -179.099381 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -884.044802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.044802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.190744 (E_RNA) where: Base-Base interactions energy: -630.506 where: short stacking energy: -259.654 Base-Backbone interact. energy: -0.758 local terms energy: -259.926569 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -840.759303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.759303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.154544 (E_RNA) where: Base-Base interactions energy: -589.356 where: short stacking energy: -232.968 Base-Backbone interact. energy: -1.090 local terms energy: -255.709421 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -836.981536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.981536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.100055 (E_RNA) where: Base-Base interactions energy: -605.372 where: short stacking energy: -244.936 Base-Backbone interact. energy: -0.293 local terms energy: -237.435154 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -799.619915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.619915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.228947 (E_RNA) where: Base-Base interactions energy: -579.957 where: short stacking energy: -233.689 Base-Backbone interact. energy: -0.185 local terms energy: -222.086528 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -756.630981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.630981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.240039 (E_RNA) where: Base-Base interactions energy: -542.737 where: short stacking energy: -223.737 Base-Backbone interact. energy: -1.639 local terms energy: -217.864252 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -733.777478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.777478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.519656 (E_RNA) where: Base-Base interactions energy: -518.365 where: short stacking energy: -223.719 Base-Backbone interact. energy: 1.489 local terms energy: -226.644087 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -742.574165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.574165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.891073 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -200.208 Base-Backbone interact. energy: -1.892 local terms energy: -216.630144 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -632.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.481687 (E_RNA) where: Base-Base interactions energy: -450.364 where: short stacking energy: -180.433 Base-Backbone interact. energy: -0.327 local terms energy: -186.791414 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -639.606241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.606241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.614183 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -183.593 Base-Backbone interact. energy: 0.134 local terms energy: -195.413978 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -546.617773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675916 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -151.538 Base-Backbone interact. energy: -1.363 local terms energy: -191.839065 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -880.965217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.965217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.838489 (E_RNA) where: Base-Base interactions energy: -620.524 where: short stacking energy: -255.725 Base-Backbone interact. energy: -1.931 local terms energy: -265.383544 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -78.176 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -839.676894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.676894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.573569 (E_RNA) where: Base-Base interactions energy: -584.537 where: short stacking energy: -244.557 Base-Backbone interact. energy: -0.903 local terms energy: -259.133317 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: 4.897 (S_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: 402 Temperature: 1.000000 Total energy: -813.911225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.911225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.777199 (E_RNA) where: Base-Base interactions energy: -558.485 where: short stacking energy: -214.202 Base-Backbone interact. energy: 0.834 local terms energy: -260.126331 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -818.741610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.741610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.939272 (E_RNA) where: Base-Base interactions energy: -587.267 where: short stacking energy: -246.447 Base-Backbone interact. energy: -2.723 local terms energy: -234.948998 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -761.158308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.158308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.715230 (E_RNA) where: Base-Base interactions energy: -539.481 where: short stacking energy: -220.916 Base-Backbone interact. energy: -2.043 local terms energy: -229.191444 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -729.005878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.005878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.901286 (E_RNA) where: Base-Base interactions energy: -509.458 where: short stacking energy: -222.604 Base-Backbone interact. energy: -0.700 local terms energy: -220.742560 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -701.432460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.432460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.733230 (E_RNA) where: Base-Base interactions energy: -490.126 where: short stacking energy: -202.422 Base-Backbone interact. energy: -0.331 local terms energy: -213.276669 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -625.291760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.291760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.882566 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -156.130 Base-Backbone interact. energy: 0.838 local terms energy: -217.881707 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. 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: -537.583451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.583451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852237 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -148.086 Base-Backbone interact. energy: 1.003 local terms energy: -185.840672 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -617.909387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.909387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.329974 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -173.795 Base-Backbone interact. energy: 2.073 local terms energy: -188.880640 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -877.429926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.429926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.428136 (E_RNA) where: Base-Base interactions energy: -624.538 where: short stacking energy: -241.385 Base-Backbone interact. energy: 0.180 local terms energy: -259.070272 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -856.888704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.888704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.137331 (E_RNA) where: Base-Base interactions energy: -596.025 where: short stacking energy: -244.984 Base-Backbone interact. energy: -1.681 local terms energy: -265.430996 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -76.392 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -821.654813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.654813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.219703 (E_RNA) where: Base-Base interactions energy: -589.141 where: short stacking energy: -237.087 Base-Backbone interact. energy: -1.449 local terms energy: -234.629853 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -809.826873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.826873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.018463 (E_RNA) where: Base-Base interactions energy: -567.541 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.639 local terms energy: -247.839107 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -793.268176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.820953 (E_RNA) where: Base-Base interactions energy: -557.907 where: short stacking energy: -220.190 Base-Backbone interact. energy: -0.867 local terms energy: -245.047135 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -717.467494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.008713 (E_RNA) where: Base-Base interactions energy: -493.478 where: short stacking energy: -201.614 Base-Backbone interact. energy: -1.343 local terms energy: -228.187691 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -705.870422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.870422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.288401 (E_RNA) where: Base-Base interactions energy: -495.605 where: short stacking energy: -208.856 Base-Backbone interact. energy: -1.121 local terms energy: -212.562786 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -646.772686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.995722 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.811 local terms energy: -208.442915 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -575.269081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729318 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.360 local terms energy: -170.857424 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -586.141205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856964 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -156.328 Base-Backbone interact. energy: -1.316 local terms energy: -156.082438 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -880.104800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.104800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.829485 (E_RNA) where: Base-Base interactions energy: -622.762 where: short stacking energy: -257.918 Base-Backbone interact. energy: -2.212 local terms energy: -260.855501 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -847.269774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.269774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.706687 (E_RNA) where: Base-Base interactions energy: -600.188 where: short stacking energy: -248.127 Base-Backbone interact. energy: -2.376 local terms energy: -250.143428 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -814.198891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.198891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.760669 (E_RNA) where: Base-Base interactions energy: -580.516 where: short stacking energy: -233.895 Base-Backbone interact. energy: -0.432 local terms energy: -239.812869 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -814.071657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.071657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.995409 (E_RNA) where: Base-Base interactions energy: -570.331 where: short stacking energy: -235.041 Base-Backbone interact. energy: -1.391 local terms energy: -246.273256 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -748.833477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.833477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.712324 (E_RNA) where: Base-Base interactions energy: -525.343 where: short stacking energy: -205.467 Base-Backbone interact. energy: -2.806 local terms energy: -231.563539 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -732.295964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.295964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.573237 (E_RNA) where: Base-Base interactions energy: -503.699 where: short stacking energy: -217.258 Base-Backbone interact. energy: -2.273 local terms energy: -231.601029 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -686.153042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.153042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.490681 (E_RNA) where: Base-Base interactions energy: -483.636 where: short stacking energy: -187.401 Base-Backbone interact. energy: 0.354 local terms energy: -207.208584 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -624.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.432584 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -176.501 Base-Backbone interact. energy: -1.189 local terms energy: -208.122720 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -627.218204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.658479 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.132 local terms energy: -170.597416 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -549.281795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.100303 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.765 local terms energy: -186.006312 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -870.735249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.735249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.208697 (E_RNA) where: Base-Base interactions energy: -614.945 where: short stacking energy: -242.052 Base-Backbone interact. energy: -1.045 local terms energy: -260.218656 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -865.779700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.779700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.845397 (E_RNA) where: Base-Base interactions energy: -601.637 where: short stacking energy: -246.381 Base-Backbone interact. energy: -1.504 local terms energy: -269.704542 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -829.943423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.943423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.317569 (E_RNA) where: Base-Base interactions energy: -584.086 where: short stacking energy: -238.385 Base-Backbone interact. energy: -1.782 local terms energy: -250.448974 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -797.270334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.270334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.718953 (E_RNA) where: Base-Base interactions energy: -554.574 where: short stacking energy: -230.727 Base-Backbone interact. energy: 0.600 local terms energy: -246.745150 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -752.086743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.086743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.421589 (E_RNA) where: Base-Base interactions energy: -539.359 where: short stacking energy: -214.102 Base-Backbone interact. energy: -1.955 local terms energy: -221.107411 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -722.679187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.679187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.792768 (E_RNA) where: Base-Base interactions energy: -508.778 where: short stacking energy: -223.483 Base-Backbone interact. energy: -1.029 local terms energy: -218.985817 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -726.416623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.416623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.675056 (E_RNA) where: Base-Base interactions energy: -514.506 where: short stacking energy: -205.851 Base-Backbone interact. energy: 0.441 local terms energy: -214.610324 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -624.516754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.186590 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -175.809 Base-Backbone interact. energy: -1.264 local terms energy: -200.171173 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -605.351146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709060 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -158.642 Base-Backbone interact. energy: -1.192 local terms energy: -188.505992 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -601.069149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893516 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -170.168 Base-Backbone interact. energy: 0.575 local terms energy: -177.612574 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -881.619539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.619539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.733021 (E_RNA) where: Base-Base interactions energy: -621.712 where: short stacking energy: -234.904 Base-Backbone interact. energy: 0.016 local terms energy: -265.036488 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -863.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.347252 (E_RNA) where: Base-Base interactions energy: -609.197 where: short stacking energy: -249.883 Base-Backbone interact. energy: 0.814 local terms energy: -262.963775 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -839.638674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.638674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.558272 (E_RNA) where: Base-Base interactions energy: -595.843 where: short stacking energy: -236.957 Base-Backbone interact. energy: -1.405 local terms energy: -249.310623 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -772.752649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.752649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.675273 (E_RNA) where: Base-Base interactions energy: -546.474 where: short stacking energy: -223.438 Base-Backbone interact. energy: 0.980 local terms energy: -229.181012 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -775.465988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.465988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.295344 (E_RNA) where: Base-Base interactions energy: -560.779 where: short stacking energy: -215.597 Base-Backbone interact. energy: 0.256 local terms energy: -226.772466 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -730.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054203 (E_RNA) where: Base-Base interactions energy: -516.126 where: short stacking energy: -218.167 Base-Backbone interact. energy: -2.339 local terms energy: -216.589107 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. 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: -697.655031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.655031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.672030 (E_RNA) where: Base-Base interactions energy: -486.123 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.352 local terms energy: -214.196914 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -634.439487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.439487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.137861 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -177.237 Base-Backbone interact. energy: -1.616 local terms energy: -196.920199 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -614.388685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.388685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.880609 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -172.007 Base-Backbone interact. energy: -1.290 local terms energy: -180.209897 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -584.193770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946219 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -159.087 Base-Backbone interact. energy: 0.162 local terms energy: -160.815885 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -864.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.636240 (E_RNA) where: Base-Base interactions energy: -604.292 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.753 local terms energy: -264.590636 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -840.107843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.107843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.628682 (E_RNA) where: Base-Base interactions energy: -596.388 where: short stacking energy: -242.605 Base-Backbone interact. energy: -1.320 local terms energy: -249.920733 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -823.123484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.123484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.964835 (E_RNA) where: Base-Base interactions energy: -576.830 where: short stacking energy: -248.922 Base-Backbone interact. energy: -1.202 local terms energy: -251.932985 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -780.207595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.207595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.140439 (E_RNA) where: Base-Base interactions energy: -547.908 where: short stacking energy: -236.423 Base-Backbone interact. energy: -0.862 local terms energy: -235.370539 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -781.578983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.578983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.127629 (E_RNA) where: Base-Base interactions energy: -573.058 where: short stacking energy: -231.431 Base-Backbone interact. energy: -1.353 local terms energy: -218.716923 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -741.988650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.988650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.218435 (E_RNA) where: Base-Base interactions energy: -522.155 where: short stacking energy: -211.843 Base-Backbone interact. energy: 0.786 local terms energy: -224.848733 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -719.637328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.288782 (E_RNA) where: Base-Base interactions energy: -497.421 where: short stacking energy: -211.526 Base-Backbone interact. energy: -2.525 local terms energy: -225.342840 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -633.680699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.680699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.681424 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -169.272 Base-Backbone interact. energy: 1.762 local terms energy: -193.514249 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -608.324275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.960159 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.606 local terms energy: -174.934139 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -604.726765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722576 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.362 local terms energy: -189.653635 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 4.996 (S_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: 408 Temperature: 0.900000 Total energy: -874.987274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.987274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.705605 (E_RNA) where: Base-Base interactions energy: -616.028 where: short stacking energy: -244.680 Base-Backbone interact. energy: -0.884 local terms energy: -263.793295 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -843.175783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.175783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.021193 (E_RNA) where: Base-Base interactions energy: -592.312 where: short stacking energy: -243.251 Base-Backbone interact. energy: -3.073 local terms energy: -254.636282 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -824.244102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.244102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.728458 (E_RNA) where: Base-Base interactions energy: -568.146 where: short stacking energy: -231.970 Base-Backbone interact. energy: -1.499 local terms energy: -260.084131 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -797.290588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.352051 (E_RNA) where: Base-Base interactions energy: -556.330 where: short stacking energy: -225.966 Base-Backbone interact. energy: -0.804 local terms energy: -245.218156 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -767.849215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.849215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.273301 (E_RNA) where: Base-Base interactions energy: -554.073 where: short stacking energy: -245.746 Base-Backbone interact. energy: -0.363 local terms energy: -215.837096 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -764.426223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.426223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.525272 (E_RNA) where: Base-Base interactions energy: -538.931 where: short stacking energy: -219.966 Base-Backbone interact. energy: 2.412 local terms energy: -239.006664 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -653.990771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.990771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.975036 (E_RNA) where: Base-Base interactions energy: -453.008 where: short stacking energy: -187.432 Base-Backbone interact. energy: -1.497 local terms energy: -201.469835 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -690.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.377130 (E_RNA) where: Base-Base interactions energy: -501.583 where: short stacking energy: -208.295 Base-Backbone interact. energy: -1.437 local terms energy: -193.357084 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -608.810332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.810332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741988 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -179.630 Base-Backbone interact. energy: 0.292 local terms energy: -188.610394 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -587.697015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215930 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -172.174 Base-Backbone interact. energy: -1.322 local terms energy: -174.954611 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 2.519 (S_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: 409 Temperature: 0.900000 Total energy: -867.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.230931 (E_RNA) where: Base-Base interactions energy: -623.431 where: short stacking energy: -247.238 Base-Backbone interact. energy: -1.021 local terms energy: -248.778472 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -855.139091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.139091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.188233 (E_RNA) where: Base-Base interactions energy: -589.351 where: short stacking energy: -249.026 Base-Backbone interact. energy: -0.674 local terms energy: -271.163445 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -73.189 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -819.620499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.620499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.348519 (E_RNA) where: Base-Base interactions energy: -582.252 where: short stacking energy: -230.977 Base-Backbone interact. energy: -2.035 local terms energy: -242.061755 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -61.321 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -774.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.352928 (E_RNA) where: Base-Base interactions energy: -540.460 where: short stacking energy: -225.713 Base-Backbone interact. energy: 0.547 local terms energy: -238.439582 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -797.807418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.807418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.702601 (E_RNA) where: Base-Base interactions energy: -568.919 where: short stacking energy: -233.899 Base-Backbone interact. energy: -0.178 local terms energy: -235.606127 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 6.895 (S_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: 409 Temperature: 1.150000 Total energy: -748.491823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.491823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.511887 (E_RNA) where: Base-Base interactions energy: -531.821 where: short stacking energy: -210.274 Base-Backbone interact. energy: -0.392 local terms energy: -227.299505 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -664.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.310614 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -174.759 Base-Backbone interact. energy: -3.392 local terms energy: -208.666104 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -655.563271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.563271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.337217 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -166.517 Base-Backbone interact. energy: -1.036 local terms energy: -226.763162 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -595.715089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817896 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -175.224 Base-Backbone interact. energy: -1.889 local terms energy: -190.059104 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -587.395725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899965 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -171.077 Base-Backbone interact. energy: -1.550 local terms energy: -200.353758 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -867.409096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.409096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.034496 (E_RNA) where: Base-Base interactions energy: -603.699 where: short stacking energy: -250.973 Base-Backbone interact. energy: -1.068 local terms energy: -269.267375 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -868.071139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.071139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.370527 (E_RNA) where: Base-Base interactions energy: -611.864 where: short stacking energy: -250.628 Base-Backbone interact. energy: 1.271 local terms energy: -262.776731 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -799.892377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.892377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.936774 (E_RNA) where: Base-Base interactions energy: -563.955 where: short stacking energy: -222.538 Base-Backbone interact. energy: -0.629 local terms energy: -238.352164 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -804.180911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.180911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.054797 (E_RNA) where: Base-Base interactions energy: -564.160 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.348 local terms energy: -244.546840 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -754.989511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.989511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.101360 (E_RNA) where: Base-Base interactions energy: -531.287 where: short stacking energy: -205.195 Base-Backbone interact. energy: -1.629 local terms energy: -232.185301 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -763.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.202222 (E_RNA) where: Base-Base interactions energy: -562.763 where: short stacking energy: -217.028 Base-Backbone interact. energy: -1.288 local terms energy: -206.151937 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -646.924841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.924841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442343 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.583 local terms energy: -209.018459 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -643.576713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.576713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.907988 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -185.826 Base-Backbone interact. energy: -0.646 local terms energy: -195.261489 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -619.749623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.749623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.193710 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -180.291 Base-Backbone interact. energy: 1.841 local terms energy: -191.463385 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -591.045089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415980 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.922 local terms energy: -181.265065 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -869.913435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.913435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.380051 (E_RNA) where: Base-Base interactions energy: -629.558 where: short stacking energy: -239.999 Base-Backbone interact. energy: -0.628 local terms energy: -245.194427 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -868.716223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.716223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.650696 (E_RNA) where: Base-Base interactions energy: -618.401 where: short stacking energy: -244.069 Base-Backbone interact. energy: 0.507 local terms energy: -256.756793 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 5.934 (S_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: 411 Temperature: 1.000000 Total energy: -804.725042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.725042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.027454 (E_RNA) where: Base-Base interactions energy: -570.870 where: short stacking energy: -241.725 Base-Backbone interact. energy: -0.310 local terms energy: -235.847613 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -791.328843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.328843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.842086 (E_RNA) where: Base-Base interactions energy: -566.849 where: short stacking energy: -231.098 Base-Backbone interact. energy: -0.926 local terms energy: -229.067625 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -772.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.910593 (E_RNA) where: Base-Base interactions energy: -557.199 where: short stacking energy: -221.668 Base-Backbone interact. energy: 0.164 local terms energy: -226.876065 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -733.752182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.752182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.270240 (E_RNA) where: Base-Base interactions energy: -526.132 where: short stacking energy: -206.125 Base-Backbone interact. energy: -0.544 local terms energy: -212.594317 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -652.269966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.269966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.320846 (E_RNA) where: Base-Base interactions energy: -455.165 where: short stacking energy: -178.456 Base-Backbone interact. energy: -1.624 local terms energy: -196.531666 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -632.019576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.019576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.134470 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.141 local terms energy: -198.333521 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -610.757305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.757305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.636059 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -173.981 Base-Backbone interact. energy: -3.428 local terms energy: -184.598002 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -573.303723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298758 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.019 local terms energy: -169.729240 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -861.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.114559 (E_RNA) where: Base-Base interactions energy: -606.680 where: short stacking energy: -252.662 Base-Backbone interact. energy: -0.975 local terms energy: -260.459861 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -854.866519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.866519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.799881 (E_RNA) where: Base-Base interactions energy: -607.882 where: short stacking energy: -256.578 Base-Backbone interact. energy: 0.326 local terms energy: -253.243690 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -807.865222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.865222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.266043 (E_RNA) where: Base-Base interactions energy: -566.114 where: short stacking energy: -235.417 Base-Backbone interact. energy: -1.277 local terms energy: -246.874291 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -782.990355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.990355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.110140 (E_RNA) where: Base-Base interactions energy: -540.768 where: short stacking energy: -218.583 Base-Backbone interact. energy: -0.610 local terms energy: -243.732146 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -750.382286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.382286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.909874 (E_RNA) where: Base-Base interactions energy: -522.684 where: short stacking energy: -207.545 Base-Backbone interact. energy: -2.094 local terms energy: -230.130942 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -764.127826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.127826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.345999 (E_RNA) where: Base-Base interactions energy: -547.048 where: short stacking energy: -236.179 Base-Backbone interact. energy: -0.728 local terms energy: -226.570402 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -642.875179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.875179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.978667 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -184.588 Base-Backbone interact. energy: 1.630 local terms energy: -212.815497 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -635.331954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.331954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.557306 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.245 local terms energy: -204.017007 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -624.279134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.279134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.466674 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -187.702 Base-Backbone interact. energy: -0.378 local terms energy: -188.818463 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -603.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250369 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -162.018 Base-Backbone interact. energy: -1.525 local terms energy: -177.543709 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -865.214727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.994210 (E_RNA) where: Base-Base interactions energy: -620.486 where: short stacking energy: -232.161 Base-Backbone interact. energy: 1.070 local terms energy: -252.578505 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: 6.779 (S_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: 413 Temperature: 0.950000 Total energy: -853.375678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.375678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.109167 (E_RNA) where: Base-Base interactions energy: -620.204 where: short stacking energy: -248.411 Base-Backbone interact. energy: 0.251 local terms energy: -238.156468 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -818.679512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.679512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.250483 (E_RNA) where: Base-Base interactions energy: -572.260 where: short stacking energy: -240.986 Base-Backbone interact. energy: -2.232 local terms energy: -250.758343 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -784.790233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.790233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.723798 (E_RNA) where: Base-Base interactions energy: -559.836 where: short stacking energy: -206.893 Base-Backbone interact. energy: -1.422 local terms energy: -226.465763 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -745.320573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.320573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.753100 (E_RNA) where: Base-Base interactions energy: -527.352 where: short stacking energy: -229.640 Base-Backbone interact. energy: -0.509 local terms energy: -224.891197 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -747.420108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.420108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.002532 (E_RNA) where: Base-Base interactions energy: -523.062 where: short stacking energy: -206.016 Base-Backbone interact. energy: 0.434 local terms energy: -236.374929 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -635.247353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.639909 (E_RNA) where: Base-Base interactions energy: -452.333 where: short stacking energy: -186.039 Base-Backbone interact. energy: -0.367 local terms energy: -184.940709 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -663.779554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.779554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.063595 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -178.186 Base-Backbone interact. energy: 0.873 local terms energy: -223.203240 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -609.685894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.072710 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.514 local terms energy: -194.215611 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -584.215155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407322 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -159.005 Base-Backbone interact. energy: 5.233 local terms energy: -185.959999 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -878.259298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.259298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.841683 (E_RNA) where: Base-Base interactions energy: -626.026 where: short stacking energy: -246.215 Base-Backbone interact. energy: -0.836 local terms energy: -255.979071 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -853.220776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.220776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.156762 (E_RNA) where: Base-Base interactions energy: -595.359 where: short stacking energy: -243.177 Base-Backbone interact. energy: -1.568 local terms energy: -262.230270 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. 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: -826.252369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.252369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.126299 (E_RNA) where: Base-Base interactions energy: -576.405 where: short stacking energy: -233.463 Base-Backbone interact. energy: -3.183 local terms energy: -254.538338 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -809.826642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.826642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.020676 (E_RNA) where: Base-Base interactions energy: -577.052 where: short stacking energy: -240.065 Base-Backbone interact. energy: -0.976 local terms energy: -235.992484 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -774.279825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.279825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.689192 (E_RNA) where: Base-Base interactions energy: -555.275 where: short stacking energy: -227.883 Base-Backbone interact. energy: 0.583 local terms energy: -230.997368 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -740.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.596961 (E_RNA) where: Base-Base interactions energy: -527.573 where: short stacking energy: -210.715 Base-Backbone interact. energy: -1.153 local terms energy: -215.870230 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -669.289712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.289712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.521878 (E_RNA) where: Base-Base interactions energy: -471.162 where: short stacking energy: -177.844 Base-Backbone interact. energy: -1.745 local terms energy: -200.614584 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -625.982763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.982763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.624986 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -187.377 Base-Backbone interact. energy: 7.351 local terms energy: -195.843693 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -613.241164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.241164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.430342 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -178.974 Base-Backbone interact. energy: 2.342 local terms energy: -193.579322 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -585.790187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936815 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.808 local terms energy: -178.007365 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -875.097210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.389109 (E_RNA) where: Base-Base interactions energy: -616.446 where: short stacking energy: -243.830 Base-Backbone interact. energy: -0.738 local terms energy: -264.204783 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -843.928256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.928256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.363862 (E_RNA) where: Base-Base interactions energy: -587.789 where: short stacking energy: -238.125 Base-Backbone interact. energy: -0.205 local terms energy: -262.370039 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -842.596479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.596479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.080977 (E_RNA) where: Base-Base interactions energy: -610.778 where: short stacking energy: -239.256 Base-Backbone interact. energy: 2.712 local terms energy: -240.014677 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -798.162249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.162249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.392393 (E_RNA) where: Base-Base interactions energy: -583.141 where: short stacking energy: -237.733 Base-Backbone interact. energy: -2.390 local terms energy: -221.860955 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -756.050178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.050178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957074 (E_RNA) where: Base-Base interactions energy: -547.294 where: short stacking energy: -210.945 Base-Backbone interact. energy: 0.643 local terms energy: -211.306173 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -759.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.121366 (E_RNA) where: Base-Base interactions energy: -551.073 where: short stacking energy: -214.408 Base-Backbone interact. energy: 0.122 local terms energy: -214.171128 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -709.101237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.101237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.233949 (E_RNA) where: Base-Base interactions energy: -505.814 where: short stacking energy: -201.855 Base-Backbone interact. energy: -1.278 local terms energy: -203.142347 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -635.897400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.897400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.208451 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -172.068 Base-Backbone interact. energy: 6.261 local terms energy: -191.404929 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -626.880004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.880004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.156488 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -170.418 Base-Backbone interact. energy: -1.203 local terms energy: -188.186301 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -571.002914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752702 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -176.486 Base-Backbone interact. energy: 1.299 local terms energy: -180.052887 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -870.128088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.128088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.116729 (E_RNA) where: Base-Base interactions energy: -608.979 where: short stacking energy: -248.054 Base-Backbone interact. energy: -1.542 local terms energy: -266.596352 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 6.989 (S_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: 416 Temperature: 0.950000 Total energy: -849.862932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.862932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.967043 (E_RNA) where: Base-Base interactions energy: -618.015 where: short stacking energy: -246.980 Base-Backbone interact. energy: -0.234 local terms energy: -236.717757 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -811.559291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.559291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.790574 (E_RNA) where: Base-Base interactions energy: -571.901 where: short stacking energy: -240.274 Base-Backbone interact. energy: 1.724 local terms energy: -254.613682 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: 13.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -807.546485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.546485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.270273 (E_RNA) where: Base-Base interactions energy: -592.667 where: short stacking energy: -234.609 Base-Backbone interact. energy: -1.856 local terms energy: -218.746900 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -751.327948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.327948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.178754 (E_RNA) where: Base-Base interactions energy: -547.593 where: short stacking energy: -216.789 Base-Backbone interact. energy: 2.068 local terms energy: -208.653486 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -752.331428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.331428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.411621 (E_RNA) where: Base-Base interactions energy: -517.336 where: short stacking energy: -220.271 Base-Backbone interact. energy: 3.045 local terms energy: -243.121238 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -680.925195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.925195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251827 (E_RNA) where: Base-Base interactions energy: -457.528 where: short stacking energy: -203.566 Base-Backbone interact. energy: -1.090 local terms energy: -223.633237 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -645.749392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.749392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.728712 (E_RNA) where: Base-Base interactions energy: -459.960 where: short stacking energy: -169.775 Base-Backbone interact. energy: 0.589 local terms energy: -190.358187 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -627.728526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.728526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.494961 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -174.233 Base-Backbone interact. energy: -1.632 local terms energy: -198.914477 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -601.081130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882124 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -188.854 Base-Backbone interact. energy: -0.316 local terms energy: -169.627584 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -867.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.834157 (E_RNA) where: Base-Base interactions energy: -613.496 where: short stacking energy: -248.886 Base-Backbone interact. energy: -0.725 local terms energy: -259.612776 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -855.077302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.077302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.903940 (E_RNA) where: Base-Base interactions energy: -613.527 where: short stacking energy: -246.691 Base-Backbone interact. energy: -0.796 local terms energy: -245.581100 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -799.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.471323 (E_RNA) where: Base-Base interactions energy: -556.787 where: short stacking energy: -240.413 Base-Backbone interact. energy: -0.946 local terms energy: -252.737717 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -792.614490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.614490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.762920 (E_RNA) where: Base-Base interactions energy: -563.106 where: short stacking energy: -220.470 Base-Backbone interact. energy: -2.001 local terms energy: -232.655644 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -760.398022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.398022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.796800 (E_RNA) where: Base-Base interactions energy: -518.687 where: short stacking energy: -228.850 Base-Backbone interact. energy: -1.479 local terms energy: -242.630735 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -753.129116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.129116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.910052 (E_RNA) where: Base-Base interactions energy: -522.357 where: short stacking energy: -209.221 Base-Backbone interact. energy: -0.678 local terms energy: -234.875335 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -658.764495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.764495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.575510 (E_RNA) where: Base-Base interactions energy: -462.088 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.720 local terms energy: -198.767953 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -667.988564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.988564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.565306 (E_RNA) where: Base-Base interactions energy: -476.281 where: short stacking energy: -185.278 Base-Backbone interact. energy: 1.286 local terms energy: -195.570699 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -592.112940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.112940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096882 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -173.290 Base-Backbone interact. energy: -1.272 local terms energy: -173.667002 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -595.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107418 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -182.692 Base-Backbone interact. energy: 2.185 local terms energy: -165.949821 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -872.818091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.818091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.736249 (E_RNA) where: Base-Base interactions energy: -605.923 where: short stacking energy: -251.049 Base-Backbone interact. energy: -0.013 local terms energy: -272.800621 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 5.918 (S_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: 418 Temperature: 0.950000 Total energy: -837.664849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.664849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.926697 (E_RNA) where: Base-Base interactions energy: -585.729 where: short stacking energy: -237.828 Base-Backbone interact. energy: 0.157 local terms energy: -258.354738 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -832.321652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.878573 (E_RNA) where: Base-Base interactions energy: -580.673 where: short stacking energy: -236.558 Base-Backbone interact. energy: -2.181 local terms energy: -255.024548 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -806.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.241025 (E_RNA) where: Base-Base interactions energy: -570.375 where: short stacking energy: -233.488 Base-Backbone interact. energy: -1.227 local terms energy: -245.638618 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -795.176625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.176625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.893932 (E_RNA) where: Base-Base interactions energy: -563.503 where: short stacking energy: -237.884 Base-Backbone interact. energy: 0.389 local terms energy: -237.780586 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -712.639911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.639911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.188365 (E_RNA) where: Base-Base interactions energy: -483.237 where: short stacking energy: -210.001 Base-Backbone interact. energy: -0.351 local terms energy: -231.600295 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -707.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.921870 (E_RNA) where: Base-Base interactions energy: -503.436 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.246 local terms energy: -204.240833 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -642.999411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.976723 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.713 local terms energy: -196.789963 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -647.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.607589 (E_RNA) where: Base-Base interactions energy: -461.941 where: short stacking energy: -182.611 Base-Backbone interact. energy: -0.542 local terms energy: -186.123967 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -575.294969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814477 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -160.839 Base-Backbone interact. energy: 1.230 local terms energy: -155.545518 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -874.951274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.951274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.801339 (E_RNA) where: Base-Base interactions energy: -616.704 where: short stacking energy: -261.284 Base-Backbone interact. energy: 0.977 local terms energy: -266.074040 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -73.644 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -848.234751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.234751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.643909 (E_RNA) where: Base-Base interactions energy: -598.586 where: short stacking energy: -239.649 Base-Backbone interact. energy: -1.619 local terms energy: -256.439072 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -843.290726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.290726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.985547 (E_RNA) where: Base-Base interactions energy: -599.171 where: short stacking energy: -226.147 Base-Backbone interact. energy: -1.093 local terms energy: -248.721552 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -792.145015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.145015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.093225 (E_RNA) where: Base-Base interactions energy: -560.228 where: short stacking energy: -246.905 Base-Backbone interact. energy: -0.361 local terms energy: -239.503981 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -760.048632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.048632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.588806 (E_RNA) where: Base-Base interactions energy: -533.342 where: short stacking energy: -218.218 Base-Backbone interact. energy: -1.352 local terms energy: -231.894021 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -755.234099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.234099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.855545 (E_RNA) where: Base-Base interactions energy: -540.464 where: short stacking energy: -204.085 Base-Backbone interact. energy: -1.393 local terms energy: -213.999286 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -717.512727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.512727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.744553 (E_RNA) where: Base-Base interactions energy: -499.133 where: short stacking energy: -197.387 Base-Backbone interact. energy: -0.511 local terms energy: -220.100488 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -680.040740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.040740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.780163 (E_RNA) where: Base-Base interactions energy: -482.253 where: short stacking energy: -201.866 Base-Backbone interact. energy: -0.926 local terms energy: -197.601453 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -612.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.269016 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -157.382 Base-Backbone interact. energy: 0.316 local terms energy: -185.088398 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -591.121169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481428 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -168.129 Base-Backbone interact. energy: -1.120 local terms energy: -180.948445 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -860.411147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.411147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.773536 (E_RNA) where: Base-Base interactions energy: -604.578 where: short stacking energy: -248.357 Base-Backbone interact. energy: -1.202 local terms energy: -260.993997 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -845.995779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.995779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.159760 (E_RNA) where: Base-Base interactions energy: -596.087 where: short stacking energy: -247.202 Base-Backbone interact. energy: -0.938 local terms energy: -256.135026 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -840.613870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.613870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.837814 (E_RNA) where: Base-Base interactions energy: -585.445 where: short stacking energy: -241.790 Base-Backbone interact. energy: -1.063 local terms energy: -259.330545 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -793.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.371505 (E_RNA) where: Base-Base interactions energy: -563.152 where: short stacking energy: -223.751 Base-Backbone interact. energy: -1.608 local terms energy: -239.611397 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -765.054299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.054299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.057160 (E_RNA) where: Base-Base interactions energy: -523.476 where: short stacking energy: -211.697 Base-Backbone interact. energy: -1.931 local terms energy: -240.650219 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -758.348747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.348747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.827428 (E_RNA) where: Base-Base interactions energy: -526.656 where: short stacking energy: -219.305 Base-Backbone interact. energy: 1.573 local terms energy: -238.744450 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -728.532596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.532596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.429884 (E_RNA) where: Base-Base interactions energy: -505.546 where: short stacking energy: -201.810 Base-Backbone interact. energy: -1.274 local terms energy: -223.610099 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -649.422579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.422579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.356430 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -188.357 Base-Backbone interact. energy: -0.814 local terms energy: -208.265012 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -633.895840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.503165 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -185.811 Base-Backbone interact. energy: 2.053 local terms energy: -205.141159 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -585.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151688 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.560 local terms energy: -183.044406 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -880.898969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.898969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.915965 (E_RNA) where: Base-Base interactions energy: -619.022 where: short stacking energy: -243.794 Base-Backbone interact. energy: -0.200 local terms energy: -267.694278 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -836.669093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.669093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.880336 (E_RNA) where: Base-Base interactions energy: -588.397 where: short stacking energy: -231.780 Base-Backbone interact. energy: -1.445 local terms energy: -253.038709 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -820.964554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.964554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.553743 (E_RNA) where: Base-Base interactions energy: -589.213 where: short stacking energy: -225.887 Base-Backbone interact. energy: -1.685 local terms energy: -235.655662 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -810.794723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.794723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.857275 (E_RNA) where: Base-Base interactions energy: -576.385 where: short stacking energy: -229.433 Base-Backbone interact. energy: -1.191 local terms energy: -244.281616 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -765.929033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.929033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.901027 (E_RNA) where: Base-Base interactions energy: -547.758 where: short stacking energy: -218.828 Base-Backbone interact. energy: 0.139 local terms energy: -221.281949 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 2.972 (S_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: 421 Temperature: 1.150000 Total energy: -749.165167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.165167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.877623 (E_RNA) where: Base-Base interactions energy: -535.374 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.578 local terms energy: -218.926148 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -714.039623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.039623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.708527 (E_RNA) where: Base-Base interactions energy: -490.664 where: short stacking energy: -208.493 Base-Backbone interact. energy: 0.248 local terms energy: -227.292186 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -647.395319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.395319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.541111 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -187.649 Base-Backbone interact. energy: -0.567 local terms energy: -202.928050 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -623.189788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.189788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.445445 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -168.477 Base-Backbone interact. energy: 1.169 local terms energy: -196.787622 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -607.616171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.150290 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.876 local terms energy: -182.298703 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -852.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.004954 (E_RNA) where: Base-Base interactions energy: -602.940 where: short stacking energy: -225.123 Base-Backbone interact. energy: 0.219 local terms energy: -256.284362 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -840.224765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.224765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.364604 (E_RNA) where: Base-Base interactions energy: -602.093 where: short stacking energy: -234.990 Base-Backbone interact. energy: -0.316 local terms energy: -244.954856 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -836.961854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.961854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.390751 (E_RNA) where: Base-Base interactions energy: -593.742 where: short stacking energy: -245.110 Base-Backbone interact. energy: -0.015 local terms energy: -248.634076 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -796.900466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.900466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.869163 (E_RNA) where: Base-Base interactions energy: -558.175 where: short stacking energy: -238.608 Base-Backbone interact. energy: -1.884 local terms energy: -247.810707 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: 10.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -791.053815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.053815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.683046 (E_RNA) where: Base-Base interactions energy: -561.765 where: short stacking energy: -225.611 Base-Backbone interact. energy: -0.699 local terms energy: -229.218926 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -748.244142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.244142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.061101 (E_RNA) where: Base-Base interactions energy: -523.700 where: short stacking energy: -213.738 Base-Backbone interact. energy: -1.022 local terms energy: -228.338787 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -700.369741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.197001 (E_RNA) where: Base-Base interactions energy: -481.939 where: short stacking energy: -198.905 Base-Backbone interact. energy: -1.895 local terms energy: -218.363396 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -654.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.962211 (E_RNA) where: Base-Base interactions energy: -463.339 where: short stacking energy: -186.944 Base-Backbone interact. energy: -0.794 local terms energy: -191.829251 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -606.276360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.276360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334095 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -162.884 Base-Backbone interact. energy: -1.069 local terms energy: -186.689629 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -616.775375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.775375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779547 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.290 local terms energy: -195.267057 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -862.717629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.717629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.034554 (E_RNA) where: Base-Base interactions energy: -613.299 where: short stacking energy: -248.273 Base-Backbone interact. energy: 1.944 local terms energy: -258.679651 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -838.403321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.403321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.124416 (E_RNA) where: Base-Base interactions energy: -590.285 where: short stacking energy: -234.036 Base-Backbone interact. energy: -0.875 local terms energy: -252.963543 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -811.699482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.666786 (E_RNA) where: Base-Base interactions energy: -574.327 where: short stacking energy: -236.439 Base-Backbone interact. energy: 0.637 local terms energy: -243.977179 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -801.508114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.508114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.091046 (E_RNA) where: Base-Base interactions energy: -565.771 where: short stacking energy: -245.438 Base-Backbone interact. energy: 0.636 local terms energy: -246.955907 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -752.893982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.758751 (E_RNA) where: Base-Base interactions energy: -527.058 where: short stacking energy: -211.712 Base-Backbone interact. energy: 0.787 local terms energy: -228.488052 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -747.182100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.182100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.827416 (E_RNA) where: Base-Base interactions energy: -527.923 where: short stacking energy: -208.897 Base-Backbone interact. energy: 2.078 local terms energy: -226.982038 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 5.645 (S_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: 423 Temperature: 1.200000 Total energy: -742.006734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.006734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.350542 (E_RNA) where: Base-Base interactions energy: -527.758 where: short stacking energy: -218.210 Base-Backbone interact. energy: -3.357 local terms energy: -216.235651 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -627.722479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.722479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.471582 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -188.930 Base-Backbone interact. energy: -0.038 local terms energy: -193.081832 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -613.517574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.517574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.885020 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -174.537 Base-Backbone interact. energy: 1.009 local terms energy: -189.134482 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -583.049825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739034 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.403 local terms energy: -197.914983 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -872.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.906125 (E_RNA) where: Base-Base interactions energy: -610.532 where: short stacking energy: -258.583 Base-Backbone interact. energy: -1.036 local terms energy: -266.338109 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -840.712052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.712052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.340008 (E_RNA) where: Base-Base interactions energy: -588.155 where: short stacking energy: -236.587 Base-Backbone interact. energy: -1.203 local terms energy: -256.981137 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -841.330466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.349607 (E_RNA) where: Base-Base interactions energy: -586.868 where: short stacking energy: -228.112 Base-Backbone interact. energy: 2.149 local terms energy: -262.630540 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -780.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.181862 (E_RNA) where: Base-Base interactions energy: -559.187 where: short stacking energy: -222.208 Base-Backbone interact. energy: -1.502 local terms energy: -231.492229 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -752.648292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.648292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.907727 (E_RNA) where: Base-Base interactions energy: -529.938 where: short stacking energy: -220.076 Base-Backbone interact. energy: -2.524 local terms energy: -226.445719 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -711.419702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.241906 (E_RNA) where: Base-Base interactions energy: -499.545 where: short stacking energy: -190.659 Base-Backbone interact. energy: -3.328 local terms energy: -209.368020 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -715.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.274224 (E_RNA) where: Base-Base interactions energy: -513.318 where: short stacking energy: -201.444 Base-Backbone interact. energy: 4.732 local terms energy: -213.688768 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -625.445348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.445348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.454948 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.277 local terms energy: -209.768978 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -616.487468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.487468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.397170 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -184.591 Base-Backbone interact. energy: -1.315 local terms energy: -189.002750 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -597.973225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766929 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -165.910 Base-Backbone interact. energy: 0.081 local terms energy: -183.566990 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -871.961779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.961779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.098702 (E_RNA) where: Base-Base interactions energy: -615.345 where: short stacking energy: -238.547 Base-Backbone interact. energy: -1.178 local terms energy: -262.575681 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -76.974 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -855.469214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.469214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.661965 (E_RNA) where: Base-Base interactions energy: -595.439 where: short stacking energy: -237.567 Base-Backbone interact. energy: -1.042 local terms energy: -267.180719 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -820.435902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.435902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.789615 (E_RNA) where: Base-Base interactions energy: -582.498 where: short stacking energy: -231.856 Base-Backbone interact. energy: -1.729 local terms energy: -241.562397 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -799.423012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.423012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.220600 (E_RNA) where: Base-Base interactions energy: -576.954 where: short stacking energy: -233.105 Base-Backbone interact. energy: 1.199 local terms energy: -233.466148 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 9.798 (S_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: 425 Temperature: 1.100000 Total energy: -766.429725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.429725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.955914 (E_RNA) where: Base-Base interactions energy: -543.702 where: short stacking energy: -227.062 Base-Backbone interact. energy: -1.504 local terms energy: -226.749793 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -753.394622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.394622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.787459 (E_RNA) where: Base-Base interactions energy: -542.933 where: short stacking energy: -229.945 Base-Backbone interact. energy: -0.625 local terms energy: -217.228818 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -700.571870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.571870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.374442 (E_RNA) where: Base-Base interactions energy: -484.498 where: short stacking energy: -183.742 Base-Backbone interact. energy: -1.340 local terms energy: -215.537044 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -653.627280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.627280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.784391 (E_RNA) where: Base-Base interactions energy: -449.223 where: short stacking energy: -190.653 Base-Backbone interact. energy: -1.398 local terms energy: -204.163129 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -623.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.909219 (E_RNA) where: Base-Base interactions energy: -452.031 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.168 local terms energy: -172.710330 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -594.772728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795975 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -158.115 Base-Backbone interact. energy: -1.044 local terms energy: -189.290091 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -868.126950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.126950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.090726 (E_RNA) where: Base-Base interactions energy: -616.995 where: short stacking energy: -234.950 Base-Backbone interact. energy: 2.324 local terms energy: -259.419957 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -67.334 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -862.208633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.208633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.495073 (E_RNA) where: Base-Base interactions energy: -602.085 where: short stacking energy: -233.834 Base-Backbone interact. energy: -1.221 local terms energy: -264.189298 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -814.281728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.281728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.439129 (E_RNA) where: Base-Base interactions energy: -582.362 where: short stacking energy: -241.003 Base-Backbone interact. energy: -0.985 local terms energy: -236.092529 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -799.376971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.376971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.990381 (E_RNA) where: Base-Base interactions energy: -580.098 where: short stacking energy: -240.785 Base-Backbone interact. energy: -1.342 local terms energy: -227.549611 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -758.724803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.724803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.979018 (E_RNA) where: Base-Base interactions energy: -530.993 where: short stacking energy: -211.611 Base-Backbone interact. energy: -1.154 local terms energy: -230.831911 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -758.882803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.882803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.476181 (E_RNA) where: Base-Base interactions energy: -531.923 where: short stacking energy: -230.084 Base-Backbone interact. energy: -1.910 local terms energy: -230.642480 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -711.721936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.721936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.986746 (E_RNA) where: Base-Base interactions energy: -507.008 where: short stacking energy: -204.365 Base-Backbone interact. energy: -1.506 local terms energy: -205.472304 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -659.554452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.882253 (E_RNA) where: Base-Base interactions energy: -462.782 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.636 local terms energy: -197.464377 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -598.458222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602179 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.277 local terms energy: -183.587753 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -628.841031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.841031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.456781 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -172.523 Base-Backbone interact. energy: 0.787 local terms energy: -189.091233 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -871.529928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.529928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.766587 (E_RNA) where: Base-Base interactions energy: -607.779 where: short stacking energy: -245.849 Base-Backbone interact. energy: -1.212 local terms energy: -267.775985 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -841.103627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.103627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.395096 (E_RNA) where: Base-Base interactions energy: -592.086 where: short stacking energy: -226.897 Base-Backbone interact. energy: -2.312 local terms energy: -250.997168 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -856.499237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.499237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.387226 (E_RNA) where: Base-Base interactions energy: -613.423 where: short stacking energy: -244.634 Base-Backbone interact. energy: -0.381 local terms energy: -248.583454 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -796.583114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.583114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.949229 (E_RNA) where: Base-Base interactions energy: -570.334 where: short stacking energy: -228.880 Base-Backbone interact. energy: -0.411 local terms energy: -235.204457 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -753.531168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.531168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.743960 (E_RNA) where: Base-Base interactions energy: -523.488 where: short stacking energy: -201.846 Base-Backbone interact. energy: -3.158 local terms energy: -232.097295 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -757.212396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.212396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.518215 (E_RNA) where: Base-Base interactions energy: -531.971 where: short stacking energy: -219.237 Base-Backbone interact. energy: 1.046 local terms energy: -231.593116 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -722.177275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.177275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.945548 (E_RNA) where: Base-Base interactions energy: -511.639 where: short stacking energy: -193.272 Base-Backbone interact. energy: -1.346 local terms energy: -209.960544 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -661.853659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.853659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.594485 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -175.616 Base-Backbone interact. energy: -2.243 local terms energy: -210.973392 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -628.727638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.727638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.083308 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -176.129 Base-Backbone interact. energy: -1.084 local terms energy: -200.633575 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -624.023025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.023025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.155546 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -181.036 Base-Backbone interact. energy: 0.611 local terms energy: -204.277067 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -865.534454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.534454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.663699 (E_RNA) where: Base-Base interactions energy: -607.598 where: short stacking energy: -245.194 Base-Backbone interact. energy: -1.930 local terms energy: -263.135876 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -843.735648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.097788 (E_RNA) where: Base-Base interactions energy: -597.867 where: short stacking energy: -246.297 Base-Backbone interact. energy: -1.677 local terms energy: -249.553535 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -841.795603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.795603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.920930 (E_RNA) where: Base-Base interactions energy: -585.326 where: short stacking energy: -238.771 Base-Backbone interact. energy: 0.579 local terms energy: -263.173659 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -782.849771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.849771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.806182 (E_RNA) where: Base-Base interactions energy: -571.562 where: short stacking energy: -234.793 Base-Backbone interact. energy: -0.913 local terms energy: -222.331147 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -779.012674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.012674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.269925 (E_RNA) where: Base-Base interactions energy: -551.471 where: short stacking energy: -212.100 Base-Backbone interact. energy: 4.932 local terms energy: -240.730841 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -726.652206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.652206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.672022 (E_RNA) where: Base-Base interactions energy: -497.820 where: short stacking energy: -210.272 Base-Backbone interact. energy: -1.067 local terms energy: -229.785266 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -716.125072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.983080 (E_RNA) where: Base-Base interactions energy: -513.177 where: short stacking energy: -193.915 Base-Backbone interact. energy: -0.534 local terms energy: -203.272872 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -655.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.450733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.801614 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -179.304 Base-Backbone interact. energy: -1.424 local terms energy: -198.252890 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. 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: -627.035175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.035175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.227756 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.695 local terms energy: -201.430428 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -626.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.509059 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.115 local terms energy: -190.840226 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -867.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.102857 (E_RNA) where: Base-Base interactions energy: -616.570 where: short stacking energy: -250.817 Base-Backbone interact. energy: -1.091 local terms energy: -255.442149 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -881.800767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.800767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.810150 (E_RNA) where: Base-Base interactions energy: -630.149 where: short stacking energy: -245.010 Base-Backbone interact. energy: 0.578 local terms energy: -259.239359 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 7.009 (S_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: 429 Temperature: 1.000000 Total energy: -839.165417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.165417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.838481 (E_RNA) where: Base-Base interactions energy: -606.109 where: short stacking energy: -239.485 Base-Backbone interact. energy: -1.072 local terms energy: -238.657051 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -803.961253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.961253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.326537 (E_RNA) where: Base-Base interactions energy: -560.013 where: short stacking energy: -218.759 Base-Backbone interact. energy: -1.098 local terms energy: -250.215676 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -776.271224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.271224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.295266 (E_RNA) where: Base-Base interactions energy: -550.569 where: short stacking energy: -239.114 Base-Backbone interact. energy: -0.893 local terms energy: -233.833926 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -781.983172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.983172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.012453 (E_RNA) where: Base-Base interactions energy: -552.773 where: short stacking energy: -231.684 Base-Backbone interact. energy: -0.440 local terms energy: -231.800135 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -712.830555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.830555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.650796 (E_RNA) where: Base-Base interactions energy: -482.721 where: short stacking energy: -198.819 Base-Backbone interact. energy: -1.164 local terms energy: -229.765597 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -696.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.429925 (E_RNA) where: Base-Base interactions energy: -494.108 where: short stacking energy: -198.877 Base-Backbone interact. energy: -1.162 local terms energy: -203.159509 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -598.250758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003526 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.917 local terms energy: -174.033353 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -613.043009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915448 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -180.494 Base-Backbone interact. energy: -1.621 local terms energy: -180.500871 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -873.378251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.378251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.949684 (E_RNA) where: Base-Base interactions energy: -601.215 where: short stacking energy: -247.321 Base-Backbone interact. energy: -0.682 local terms energy: -277.052655 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -844.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.385918 (E_RNA) where: Base-Base interactions energy: -598.697 where: short stacking energy: -237.315 Base-Backbone interact. energy: -1.397 local terms energy: -251.291330 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -826.490605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.490605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.968490 (E_RNA) where: Base-Base interactions energy: -581.816 where: short stacking energy: -222.619 Base-Backbone interact. energy: -1.886 local terms energy: -249.267293 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -824.736828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.736828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.004297 (E_RNA) where: Base-Base interactions energy: -582.153 where: short stacking energy: -219.576 Base-Backbone interact. energy: -2.121 local terms energy: -246.730463 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -769.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.055719 (E_RNA) where: Base-Base interactions energy: -550.523 where: short stacking energy: -229.727 Base-Backbone interact. energy: -1.452 local terms energy: -219.081200 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -735.086300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.086300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.992099 (E_RNA) where: Base-Base interactions energy: -507.285 where: short stacking energy: -209.393 Base-Backbone interact. energy: -1.778 local terms energy: -236.929059 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -686.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.559011 (E_RNA) where: Base-Base interactions energy: -480.788 where: short stacking energy: -196.608 Base-Backbone interact. energy: -2.050 local terms energy: -205.721447 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -684.857736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.857736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.685131 (E_RNA) where: Base-Base interactions energy: -488.904 where: short stacking energy: -189.376 Base-Backbone interact. energy: 1.081 local terms energy: -197.861865 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -626.154935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.154935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.169981 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.893 local terms energy: -186.443398 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -593.439569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403394 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -178.534 Base-Backbone interact. energy: -0.780 local terms energy: -179.773316 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -853.130835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.130835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.470630 (E_RNA) where: Base-Base interactions energy: -606.366 where: short stacking energy: -245.405 Base-Backbone interact. energy: 2.233 local terms energy: -254.338168 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -835.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.025214 (E_RNA) where: Base-Base interactions energy: -586.895 where: short stacking energy: -227.953 Base-Backbone interact. energy: 0.880 local terms energy: -257.009858 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -837.393816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.923282 (E_RNA) where: Base-Base interactions energy: -587.555 where: short stacking energy: -240.691 Base-Backbone interact. energy: -1.817 local terms energy: -254.551675 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -807.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.425934 (E_RNA) where: Base-Base interactions energy: -567.034 where: short stacking energy: -223.069 Base-Backbone interact. energy: -1.378 local terms energy: -245.013800 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -740.806784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.806784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.953019 (E_RNA) where: Base-Base interactions energy: -503.030 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.143 local terms energy: -239.779886 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -732.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.818701 (E_RNA) where: Base-Base interactions energy: -514.731 where: short stacking energy: -213.442 Base-Backbone interact. energy: -1.027 local terms energy: -228.060768 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -677.828334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.828334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.418144 (E_RNA) where: Base-Base interactions energy: -480.511 where: short stacking energy: -190.301 Base-Backbone interact. energy: -1.653 local terms energy: -202.254240 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -696.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.777358 (E_RNA) where: Base-Base interactions energy: -480.530 where: short stacking energy: -188.904 Base-Backbone interact. energy: 1.326 local terms energy: -218.573691 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -631.354781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.354781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.088252 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -177.924 Base-Backbone interact. energy: -0.567 local terms energy: -196.620700 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -578.039775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956111 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -163.052 Base-Backbone interact. energy: -1.056 local terms energy: -189.386950 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -856.541073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.541073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.314618 (E_RNA) where: Base-Base interactions energy: -603.933 where: short stacking energy: -242.412 Base-Backbone interact. energy: 0.723 local terms energy: -260.104496 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -839.873991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.873991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.414470 (E_RNA) where: Base-Base interactions energy: -600.447 where: short stacking energy: -240.966 Base-Backbone interact. energy: -0.524 local terms energy: -243.443570 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -828.406179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.406179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.486628 (E_RNA) where: Base-Base interactions energy: -567.727 where: short stacking energy: -219.182 Base-Backbone interact. energy: -3.172 local terms energy: -264.587684 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -796.730470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.730470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.968648 (E_RNA) where: Base-Base interactions energy: -558.022 where: short stacking energy: -231.389 Base-Backbone interact. energy: -1.069 local terms energy: -244.877658 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -759.028599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.028599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.371984 (E_RNA) where: Base-Base interactions energy: -546.020 where: short stacking energy: -218.393 Base-Backbone interact. energy: -1.421 local terms energy: -222.930874 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -742.063389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.063389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.060966 (E_RNA) where: Base-Base interactions energy: -508.677 where: short stacking energy: -214.736 Base-Backbone interact. energy: -1.280 local terms energy: -236.104426 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -706.229317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.229317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.392268 (E_RNA) where: Base-Base interactions energy: -501.969 where: short stacking energy: -212.143 Base-Backbone interact. energy: -0.410 local terms energy: -205.013982 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -679.124879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.124879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.798428 (E_RNA) where: Base-Base interactions energy: -478.485 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.666 local terms energy: -205.646968 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -638.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.274309 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -178.559 Base-Backbone interact. energy: -1.922 local terms energy: -199.624191 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -598.657986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579714 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.265 local terms energy: -179.218325 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -865.205384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.205384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.913103 (E_RNA) where: Base-Base interactions energy: -597.944 where: short stacking energy: -247.401 Base-Backbone interact. energy: -1.291 local terms energy: -272.678376 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -827.118865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.118865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.886927 (E_RNA) where: Base-Base interactions energy: -601.048 where: short stacking energy: -239.109 Base-Backbone interact. energy: 2.177 local terms energy: -234.015779 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -845.852892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.852892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.240558 (E_RNA) where: Base-Base interactions energy: -593.336 where: short stacking energy: -235.015 Base-Backbone interact. energy: -0.029 local terms energy: -258.875700 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -783.180647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.180647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.379638 (E_RNA) where: Base-Base interactions energy: -564.517 where: short stacking energy: -230.357 Base-Backbone interact. energy: -1.144 local terms energy: -227.718637 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -769.716702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.716702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.998612 (E_RNA) where: Base-Base interactions energy: -524.422 where: short stacking energy: -210.151 Base-Backbone interact. energy: -0.909 local terms energy: -247.667666 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -744.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.055371 (E_RNA) where: Base-Base interactions energy: -518.211 where: short stacking energy: -212.850 Base-Backbone interact. energy: -1.700 local terms energy: -228.143769 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -723.015232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.015232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.486607 (E_RNA) where: Base-Base interactions energy: -493.069 where: short stacking energy: -195.799 Base-Backbone interact. energy: -2.396 local terms energy: -228.022452 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -629.203851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.203851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.152722 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.658 local terms energy: -184.192721 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -655.659513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.659513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.313621 (E_RNA) where: Base-Base interactions energy: -464.689 where: short stacking energy: -181.238 Base-Backbone interact. energy: 2.331 local terms energy: -201.955767 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -597.016564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060233 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.976 local terms energy: -178.641815 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -884.330498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.330498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.367673 (E_RNA) where: Base-Base interactions energy: -623.822 where: short stacking energy: -257.686 Base-Backbone interact. energy: -1.432 local terms energy: -266.113255 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -836.389259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.389259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.270535 (E_RNA) where: Base-Base interactions energy: -588.046 where: short stacking energy: -234.533 Base-Backbone interact. energy: 1.872 local terms energy: -256.096728 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -833.508954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.508954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.643025 (E_RNA) where: Base-Base interactions energy: -600.728 where: short stacking energy: -229.685 Base-Backbone interact. energy: -0.153 local terms energy: -237.761808 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -785.022855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.022855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.192744 (E_RNA) where: Base-Base interactions energy: -552.215 where: short stacking energy: -223.666 Base-Backbone interact. energy: -2.268 local terms energy: -240.709657 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -776.592343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.592343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.098215 (E_RNA) where: Base-Base interactions energy: -528.171 where: short stacking energy: -230.015 Base-Backbone interact. energy: -1.096 local terms energy: -251.830942 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -735.633552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.633552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.642462 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -213.044 Base-Backbone interact. energy: 0.414 local terms energy: -218.132626 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -694.805553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.805553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.594081 (E_RNA) where: Base-Base interactions energy: -493.809 where: short stacking energy: -179.709 Base-Backbone interact. energy: -0.864 local terms energy: -204.921659 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. 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: -653.849962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.849962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.816489 (E_RNA) where: Base-Base interactions energy: -450.377 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.428 local terms energy: -204.010890 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -651.726497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.726497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.824718 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -181.203 Base-Backbone interact. energy: 0.111 local terms energy: -216.186426 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -602.824607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359045 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.952 local terms energy: -186.536888 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -874.450014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.450014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.222943 (E_RNA) where: Base-Base interactions energy: -616.461 where: short stacking energy: -245.735 Base-Backbone interact. energy: -1.792 local terms energy: -261.969889 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -871.745674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.745674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.335260 (E_RNA) where: Base-Base interactions energy: -614.877 where: short stacking energy: -257.734 Base-Backbone interact. energy: -1.020 local terms energy: -262.438045 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -829.416024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.416024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.487193 (E_RNA) where: Base-Base interactions energy: -586.813 where: short stacking energy: -248.349 Base-Backbone interact. energy: 1.774 local terms energy: -250.448445 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -798.001267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.001267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.297562 (E_RNA) where: Base-Base interactions energy: -551.226 where: short stacking energy: -226.367 Base-Backbone interact. energy: -1.048 local terms energy: -249.023650 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -783.782586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.782586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.048637 (E_RNA) where: Base-Base interactions energy: -573.990 where: short stacking energy: -232.423 Base-Backbone interact. energy: 0.232 local terms energy: -221.290803 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -739.158315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.158315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.306386 (E_RNA) where: Base-Base interactions energy: -512.023 where: short stacking energy: -210.026 Base-Backbone interact. energy: -1.022 local terms energy: -231.261371 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -720.431435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.431435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.025199 (E_RNA) where: Base-Base interactions energy: -522.473 where: short stacking energy: -219.697 Base-Backbone interact. energy: 1.081 local terms energy: -200.632875 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -689.946624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.946624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.739663 (E_RNA) where: Base-Base interactions energy: -482.754 where: short stacking energy: -191.232 Base-Backbone interact. energy: 1.495 local terms energy: -216.480597 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -623.860783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.860783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.945245 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -183.482 Base-Backbone interact. energy: -1.502 local terms energy: -187.558338 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -580.822950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404773 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.871 local terms energy: -193.013684 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -866.060533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.060533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.411845 (E_RNA) where: Base-Base interactions energy: -611.978 where: short stacking energy: -236.654 Base-Backbone interact. energy: -1.441 local terms energy: -259.992698 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -842.773446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.083520 (E_RNA) where: Base-Base interactions energy: -595.468 where: short stacking energy: -238.777 Base-Backbone interact. energy: -0.565 local terms energy: -253.050606 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -842.143807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.143807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.498047 (E_RNA) where: Base-Base interactions energy: -577.382 where: short stacking energy: -238.454 Base-Backbone interact. energy: -1.059 local terms energy: -270.057701 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -781.883492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.883492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.885061 (E_RNA) where: Base-Base interactions energy: -538.757 where: short stacking energy: -224.582 Base-Backbone interact. energy: -0.201 local terms energy: -245.926774 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -790.879758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.879758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.168120 (E_RNA) where: Base-Base interactions energy: -556.947 where: short stacking energy: -233.745 Base-Backbone interact. energy: 4.694 local terms energy: -249.915788 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -749.119751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.119751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.287471 (E_RNA) where: Base-Base interactions energy: -528.968 where: short stacking energy: -214.654 Base-Backbone interact. energy: -1.742 local terms energy: -224.578049 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -709.712087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.712087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.834890 (E_RNA) where: Base-Base interactions energy: -519.469 where: short stacking energy: -205.569 Base-Backbone interact. energy: -1.200 local terms energy: -190.165637 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -667.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.094639 (E_RNA) where: Base-Base interactions energy: -483.890 where: short stacking energy: -191.501 Base-Backbone interact. energy: -1.135 local terms energy: -189.069373 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -632.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.266933 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.321 local terms energy: -193.530800 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -608.413966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567660 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -183.787 Base-Backbone interact. energy: -0.917 local terms energy: -185.287565 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -876.885514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.451557 (E_RNA) where: Base-Base interactions energy: -624.828 where: short stacking energy: -246.084 Base-Backbone interact. energy: -2.257 local terms energy: -256.366438 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -846.354918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.354918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.861034 (E_RNA) where: Base-Base interactions energy: -604.395 where: short stacking energy: -245.914 Base-Backbone interact. energy: -1.639 local terms energy: -245.827313 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 5.506 (S_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: 437 Temperature: 1.000000 Total energy: -831.711811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.711811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.190116 (E_RNA) where: Base-Base interactions energy: -576.566 where: short stacking energy: -239.333 Base-Backbone interact. energy: -1.182 local terms energy: -261.441769 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -795.597331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.597331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.723795 (E_RNA) where: Base-Base interactions energy: -543.466 where: short stacking energy: -226.738 Base-Backbone interact. energy: -1.056 local terms energy: -253.202457 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -764.340087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.340087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.177424 (E_RNA) where: Base-Base interactions energy: -537.101 where: short stacking energy: -216.412 Base-Backbone interact. energy: -0.421 local terms energy: -237.655361 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -762.062215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.062215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.199284 (E_RNA) where: Base-Base interactions energy: -543.677 where: short stacking energy: -220.993 Base-Backbone interact. energy: -0.947 local terms energy: -223.574406 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -709.632871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.632871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.263236 (E_RNA) where: Base-Base interactions energy: -486.964 where: short stacking energy: -198.241 Base-Backbone interact. energy: -2.115 local terms energy: -228.183976 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -657.933164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.933164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.776332 (E_RNA) where: Base-Base interactions energy: -452.303 where: short stacking energy: -191.630 Base-Backbone interact. energy: -0.634 local terms energy: -206.839715 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -634.876816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.876816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.313011 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -183.055 Base-Backbone interact. energy: 2.826 local terms energy: -194.362400 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -599.607515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.607515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700849 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -157.185 Base-Backbone interact. energy: 1.321 local terms energy: -181.071030 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -875.713054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.713054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.941316 (E_RNA) where: Base-Base interactions energy: -625.097 where: short stacking energy: -247.249 Base-Backbone interact. energy: -1.538 local terms energy: -255.306334 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -856.966277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.966277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.789753 (E_RNA) where: Base-Base interactions energy: -602.639 where: short stacking energy: -251.617 Base-Backbone interact. energy: -0.297 local terms energy: -259.853364 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: 5.823 (S_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: 438 Temperature: 1.000000 Total energy: -816.325037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.325037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.142986 (E_RNA) where: Base-Base interactions energy: -574.664 where: short stacking energy: -218.666 Base-Backbone interact. energy: -1.794 local terms energy: -245.684310 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -797.856052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.856052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.063545 (E_RNA) where: Base-Base interactions energy: -544.996 where: short stacking energy: -227.459 Base-Backbone interact. energy: -0.260 local terms energy: -257.807861 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -797.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.356948 (E_RNA) where: Base-Base interactions energy: -578.624 where: short stacking energy: -218.621 Base-Backbone interact. energy: -1.346 local terms energy: -223.386856 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -749.877327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.877327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.547828 (E_RNA) where: Base-Base interactions energy: -540.111 where: short stacking energy: -224.697 Base-Backbone interact. energy: -1.118 local terms energy: -219.318602 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -693.036434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.036434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.117186 (E_RNA) where: Base-Base interactions energy: -477.404 where: short stacking energy: -193.781 Base-Backbone interact. energy: -0.764 local terms energy: -215.949044 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -648.607451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.607451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.281548 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.036 local terms energy: -198.951105 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -602.423672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189732 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.987 local terms energy: -186.520934 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -599.423248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422185 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -165.517 Base-Backbone interact. energy: -1.078 local terms energy: -195.105507 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -852.188721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.188721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.368986 (E_RNA) where: Base-Base interactions energy: -613.459 where: short stacking energy: -231.259 Base-Backbone interact. energy: -2.432 local terms energy: -243.478112 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -852.005159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.218370 (E_RNA) where: Base-Base interactions energy: -595.670 where: short stacking energy: -221.594 Base-Backbone interact. energy: -0.708 local terms energy: -260.840611 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -812.229162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.229162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.947331 (E_RNA) where: Base-Base interactions energy: -569.694 where: short stacking energy: -246.691 Base-Backbone interact. energy: -1.391 local terms energy: -246.862728 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 5.718 (S_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: 439 Temperature: 1.050000 Total energy: -775.814856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.814856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.579158 (E_RNA) where: Base-Base interactions energy: -540.508 where: short stacking energy: -223.617 Base-Backbone interact. energy: -1.324 local terms energy: -239.747061 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -754.069633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.069633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.760110 (E_RNA) where: Base-Base interactions energy: -517.696 where: short stacking energy: -222.372 Base-Backbone interact. energy: -0.837 local terms energy: -239.227093 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -764.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.586711 (E_RNA) where: Base-Base interactions energy: -550.316 where: short stacking energy: -228.614 Base-Backbone interact. energy: -1.894 local terms energy: -222.377162 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -715.494874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.494874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.014511 (E_RNA) where: Base-Base interactions energy: -523.977 where: short stacking energy: -207.032 Base-Backbone interact. energy: 1.407 local terms energy: -198.444720 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -682.304013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.304013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.121822 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -196.123 Base-Backbone interact. energy: -1.226 local terms energy: -216.750901 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -636.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.626213 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.926 local terms energy: -194.505121 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -595.646881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.407668 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.461 local terms energy: -181.259543 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -855.520932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.520932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.482769 (E_RNA) where: Base-Base interactions energy: -599.320 where: short stacking energy: -231.322 Base-Backbone interact. energy: -1.882 local terms energy: -260.280215 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -849.765716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.765716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.554027 (E_RNA) where: Base-Base interactions energy: -610.376 where: short stacking energy: -234.729 Base-Backbone interact. energy: 0.784 local terms energy: -246.961957 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -810.818419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.818419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.967206 (E_RNA) where: Base-Base interactions energy: -567.389 where: short stacking energy: -236.982 Base-Backbone interact. energy: -0.517 local terms energy: -248.060690 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -780.696176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.696176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.653439 (E_RNA) where: Base-Base interactions energy: -542.857 where: short stacking energy: -227.444 Base-Backbone interact. energy: -2.577 local terms energy: -241.220024 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 5.957 (S_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: 440 Temperature: 1.100000 Total energy: -779.544909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.544909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.213648 (E_RNA) where: Base-Base interactions energy: -530.084 where: short stacking energy: -224.410 Base-Backbone interact. energy: -1.288 local terms energy: -250.841447 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -752.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.535110 (E_RNA) where: Base-Base interactions energy: -546.909 where: short stacking energy: -224.444 Base-Backbone interact. energy: 1.853 local terms energy: -216.478915 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -672.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.892553 (E_RNA) where: Base-Base interactions energy: -462.039 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.627 local terms energy: -212.226420 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -688.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.063146 (E_RNA) where: Base-Base interactions energy: -493.764 where: short stacking energy: -197.377 Base-Backbone interact. energy: 0.073 local terms energy: -196.372691 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -657.392818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.392818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.851775 (E_RNA) where: Base-Base interactions energy: -462.036 where: short stacking energy: -184.211 Base-Backbone interact. energy: 0.535 local terms energy: -196.351103 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -559.209754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087517 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.775 local terms energy: -166.561959 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -857.720358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.720358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.132302 (E_RNA) where: Base-Base interactions energy: -596.273 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.955 local terms energy: -265.903665 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -850.245286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.245286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.739190 (E_RNA) where: Base-Base interactions energy: -598.853 where: short stacking energy: -235.815 Base-Backbone interact. energy: -1.584 local terms energy: -255.302134 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -808.890297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.890297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.304336 (E_RNA) where: Base-Base interactions energy: -583.063 where: short stacking energy: -224.382 Base-Backbone interact. energy: -0.153 local terms energy: -233.088398 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -770.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.217036 (E_RNA) where: Base-Base interactions energy: -538.307 where: short stacking energy: -223.630 Base-Backbone interact. energy: 1.739 local terms energy: -236.649233 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -71.173 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -738.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.701987 (E_RNA) where: Base-Base interactions energy: -532.037 where: short stacking energy: -213.844 Base-Backbone interact. energy: 0.681 local terms energy: -213.345941 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 5.940 (S_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: 441 Temperature: 1.150000 Total energy: -685.093813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.093813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.236522 (E_RNA) where: Base-Base interactions energy: -467.037 where: short stacking energy: -183.067 Base-Backbone interact. energy: 0.819 local terms energy: -220.018877 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -735.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.870517 (E_RNA) where: Base-Base interactions energy: -535.077 where: short stacking energy: -207.536 Base-Backbone interact. energy: -1.469 local terms energy: -207.324681 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -653.699754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.699754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.829589 (E_RNA) where: Base-Base interactions energy: -445.287 where: short stacking energy: -182.352 Base-Backbone interact. energy: 0.694 local terms energy: -210.236524 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -653.721412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.721412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.935395 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -183.542 Base-Backbone interact. energy: -2.021 local terms energy: -207.055544 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -577.143698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543860 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -155.775 Base-Backbone interact. energy: -1.114 local terms energy: -184.182623 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -864.102390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.102390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.363414 (E_RNA) where: Base-Base interactions energy: -616.386 where: short stacking energy: -244.407 Base-Backbone interact. energy: -0.238 local terms energy: -252.739876 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -843.541470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.541470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.147943 (E_RNA) where: Base-Base interactions energy: -590.078 where: short stacking energy: -246.233 Base-Backbone interact. energy: -1.042 local terms energy: -258.027573 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -837.050492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.050492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.123523 (E_RNA) where: Base-Base interactions energy: -603.584 where: short stacking energy: -229.078 Base-Backbone interact. energy: -0.297 local terms energy: -238.242754 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -770.601864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.601864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.232348 (E_RNA) where: Base-Base interactions energy: -538.294 where: short stacking energy: -238.676 Base-Backbone interact. energy: -0.805 local terms energy: -234.133727 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -791.124794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.124794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.626575 (E_RNA) where: Base-Base interactions energy: -556.143 where: short stacking energy: -217.921 Base-Backbone interact. energy: -1.790 local terms energy: -238.693863 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -700.128416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.128416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.850856 (E_RNA) where: Base-Base interactions energy: -470.928 where: short stacking energy: -188.189 Base-Backbone interact. energy: -0.400 local terms energy: -229.522815 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -721.158066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.158066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.432628 (E_RNA) where: Base-Base interactions energy: -524.966 where: short stacking energy: -193.702 Base-Backbone interact. energy: -1.882 local terms energy: -205.585279 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -642.059516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.059516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.787614 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.391 local terms energy: -193.466557 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -658.629435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.629435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.746323 (E_RNA) where: Base-Base interactions energy: -463.302 where: short stacking energy: -178.662 Base-Backbone interact. energy: 0.934 local terms energy: -199.378675 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -543.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460189 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -138.954 Base-Backbone interact. energy: 1.162 local terms energy: -175.858214 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -856.964291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.964291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.613993 (E_RNA) where: Base-Base interactions energy: -608.622 where: short stacking energy: -253.160 Base-Backbone interact. energy: -0.594 local terms energy: -254.397991 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -851.221664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.221664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.264003 (E_RNA) where: Base-Base interactions energy: -609.333 where: short stacking energy: -230.969 Base-Backbone interact. energy: -1.121 local terms energy: -245.810295 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -836.085000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.085000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.543353 (E_RNA) where: Base-Base interactions energy: -594.446 where: short stacking energy: -236.410 Base-Backbone interact. energy: -0.553 local terms energy: -245.544798 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -72.968 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -798.229625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.229625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.085990 (E_RNA) where: Base-Base interactions energy: -564.721 where: short stacking energy: -242.120 Base-Backbone interact. energy: -0.497 local terms energy: -234.868638 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -764.474270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.474270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.641399 (E_RNA) where: Base-Base interactions energy: -538.990 where: short stacking energy: -219.013 Base-Backbone interact. energy: -0.523 local terms energy: -231.129170 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -747.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.608293 (E_RNA) where: Base-Base interactions energy: -541.083 where: short stacking energy: -213.754 Base-Backbone interact. energy: -0.213 local terms energy: -216.313022 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -701.950735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.950735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.644571 (E_RNA) where: Base-Base interactions energy: -500.056 where: short stacking energy: -207.137 Base-Backbone interact. energy: 2.082 local terms energy: -205.669947 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -690.568476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.568476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.101249 (E_RNA) where: Base-Base interactions energy: -495.616 where: short stacking energy: -201.408 Base-Backbone interact. energy: -1.028 local terms energy: -195.457712 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -612.767983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.315611 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -187.949 Base-Backbone interact. energy: -1.674 local terms energy: -182.482163 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -560.233463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704466 (E_RNA) where: Base-Base interactions energy: -388.193 where: short stacking energy: -150.390 Base-Backbone interact. energy: 0.567 local terms energy: -174.078254 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -867.384661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.384661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.075912 (E_RNA) where: Base-Base interactions energy: -602.776 where: short stacking energy: -248.469 Base-Backbone interact. energy: -1.380 local terms energy: -267.919735 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -837.157090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.157090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.254751 (E_RNA) where: Base-Base interactions energy: -581.930 where: short stacking energy: -236.960 Base-Backbone interact. energy: -0.004 local terms energy: -261.320551 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -792.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.488004 (E_RNA) where: Base-Base interactions energy: -545.288 where: short stacking energy: -222.710 Base-Backbone interact. energy: -0.213 local terms energy: -249.986985 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -794.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.024485 (E_RNA) where: Base-Base interactions energy: -551.067 where: short stacking energy: -224.637 Base-Backbone interact. energy: 2.605 local terms energy: -251.562237 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -776.866570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.866570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.486621 (E_RNA) where: Base-Base interactions energy: -546.764 where: short stacking energy: -231.178 Base-Backbone interact. energy: -0.856 local terms energy: -234.866551 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -760.153841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.153841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.490696 (E_RNA) where: Base-Base interactions energy: -548.132 where: short stacking energy: -225.081 Base-Backbone interact. energy: -0.255 local terms energy: -221.103697 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -721.098107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.098107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.759979 (E_RNA) where: Base-Base interactions energy: -503.483 where: short stacking energy: -216.025 Base-Backbone interact. energy: -0.354 local terms energy: -224.923467 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -665.175449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.175449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.096139 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -182.211 Base-Backbone interact. energy: 3.636 local terms energy: -185.975950 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -593.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847818 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -161.944 Base-Backbone interact. energy: -1.669 local terms energy: -179.527263 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -578.991867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.991867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023787 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -148.339 Base-Backbone interact. energy: -1.239 local terms energy: -179.482418 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 3.032 (S_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: 445 Temperature: 0.900000 Total energy: -869.042233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.042233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.295161 (E_RNA) where: Base-Base interactions energy: -622.068 where: short stacking energy: -243.730 Base-Backbone interact. energy: -0.638 local terms energy: -251.588639 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -856.113363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.113363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.168691 (E_RNA) where: Base-Base interactions energy: -608.648 where: short stacking energy: -240.734 Base-Backbone interact. energy: -0.364 local terms energy: -253.156574 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -803.345373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.345373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.981871 (E_RNA) where: Base-Base interactions energy: -562.948 where: short stacking energy: -233.532 Base-Backbone interact. energy: -2.992 local terms energy: -241.041840 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -812.146408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.146408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.910053 (E_RNA) where: Base-Base interactions energy: -580.395 where: short stacking energy: -234.278 Base-Backbone interact. energy: 3.112 local terms energy: -240.627389 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -780.627269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.627269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.155238 (E_RNA) where: Base-Base interactions energy: -554.451 where: short stacking energy: -230.379 Base-Backbone interact. energy: -0.035 local terms energy: -231.669811 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -761.358745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.548505 (E_RNA) where: Base-Base interactions energy: -535.578 where: short stacking energy: -207.943 Base-Backbone interact. energy: -1.986 local terms energy: -228.985029 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -732.069765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.069765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.555565 (E_RNA) where: Base-Base interactions energy: -496.086 where: short stacking energy: -211.967 Base-Backbone interact. energy: -1.444 local terms energy: -243.025738 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -644.997100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.997100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.610521 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -166.109 Base-Backbone interact. energy: -2.022 local terms energy: -199.371597 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -608.325728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678566 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -172.068 Base-Backbone interact. energy: -1.381 local terms energy: -165.058452 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -596.010397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528927 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -153.015 Base-Backbone interact. energy: 0.507 local terms energy: -181.782512 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 2.519 (S_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: 446 Temperature: 0.900000 Total energy: -864.808134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.808134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.643176 (E_RNA) where: Base-Base interactions energy: -611.353 where: short stacking energy: -253.599 Base-Backbone interact. energy: -0.506 local terms energy: -259.783712 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -852.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.762062 (E_RNA) where: Base-Base interactions energy: -606.963 where: short stacking energy: -232.399 Base-Backbone interact. energy: -2.275 local terms energy: -248.523900 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -799.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.049538 (E_RNA) where: Base-Base interactions energy: -549.651 where: short stacking energy: -240.517 Base-Backbone interact. energy: 0.157 local terms energy: -252.555251 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -792.750896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.750896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.246789 (E_RNA) where: Base-Base interactions energy: -564.949 where: short stacking energy: -221.911 Base-Backbone interact. energy: -1.998 local terms energy: -232.300337 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -778.962215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.962215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.482697 (E_RNA) where: Base-Base interactions energy: -554.267 where: short stacking energy: -219.253 Base-Backbone interact. energy: -1.274 local terms energy: -228.941455 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -738.996117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.996117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.274347 (E_RNA) where: Base-Base interactions energy: -524.002 where: short stacking energy: -201.882 Base-Backbone interact. energy: -1.258 local terms energy: -221.014109 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -737.983298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.983298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.573204 (E_RNA) where: Base-Base interactions energy: -527.561 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.952 local terms energy: -219.061039 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -697.193591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.193591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.866571 (E_RNA) where: Base-Base interactions energy: -501.898 where: short stacking energy: -204.047 Base-Backbone interact. energy: 6.240 local terms energy: -202.208682 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -617.628935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.628935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.961915 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -176.958 Base-Backbone interact. energy: 1.159 local terms energy: -192.523133 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -589.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974323 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -169.869 Base-Backbone interact. energy: -1.010 local terms energy: -183.936246 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -892.504100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.504100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.234293 (E_RNA) where: Base-Base interactions energy: -614.924 where: short stacking energy: -253.825 Base-Backbone interact. energy: -2.015 local terms energy: -281.295519 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -77.658 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -870.883653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.883653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.693709 (E_RNA) where: Base-Base interactions energy: -613.305 where: short stacking energy: -253.301 Base-Backbone interact. energy: -1.486 local terms energy: -261.902319 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -815.833962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.833962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.659739 (E_RNA) where: Base-Base interactions energy: -570.370 where: short stacking energy: -247.943 Base-Backbone interact. energy: -0.017 local terms energy: -248.271961 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -791.311687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.311687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.356832 (E_RNA) where: Base-Base interactions energy: -552.629 where: short stacking energy: -212.519 Base-Backbone interact. energy: -1.298 local terms energy: -243.429088 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -794.636055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.383861 (E_RNA) where: Base-Base interactions energy: -565.842 where: short stacking energy: -227.907 Base-Backbone interact. energy: -1.039 local terms energy: -233.502785 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -735.864290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.864290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.123587 (E_RNA) where: Base-Base interactions energy: -499.367 where: short stacking energy: -199.822 Base-Backbone interact. energy: -1.430 local terms energy: -241.326043 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -733.337796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.337796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.454721 (E_RNA) where: Base-Base interactions energy: -512.918 where: short stacking energy: -221.444 Base-Backbone interact. energy: -1.038 local terms energy: -230.498863 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -678.485777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.485777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.567349 (E_RNA) where: Base-Base interactions energy: -468.025 where: short stacking energy: -186.479 Base-Backbone interact. energy: -1.063 local terms energy: -210.479185 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -623.914297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.914297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.640495 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.854 local terms energy: -186.403057 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -574.487153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459462 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -172.111 Base-Backbone interact. energy: 1.832 local terms energy: -170.986853 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -870.453962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.453962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.859770 (E_RNA) where: Base-Base interactions energy: -611.085 where: short stacking energy: -250.554 Base-Backbone interact. energy: -1.298 local terms energy: -264.476747 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -857.892289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.892289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.441333 (E_RNA) where: Base-Base interactions energy: -609.934 where: short stacking energy: -230.378 Base-Backbone interact. energy: -1.140 local terms energy: -253.368227 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -820.012113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.012113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.566459 (E_RNA) where: Base-Base interactions energy: -583.891 where: short stacking energy: -220.114 Base-Backbone interact. energy: -1.710 local terms energy: -239.965771 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -792.230679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.230679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.518028 (E_RNA) where: Base-Base interactions energy: -572.873 where: short stacking energy: -228.936 Base-Backbone interact. energy: -1.585 local terms energy: -224.059932 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -782.327632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.327632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.712830 (E_RNA) where: Base-Base interactions energy: -565.821 where: short stacking energy: -217.559 Base-Backbone interact. energy: -1.870 local terms energy: -221.022189 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -782.175058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.175058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.659102 (E_RNA) where: Base-Base interactions energy: -558.826 where: short stacking energy: -220.687 Base-Backbone interact. energy: -1.150 local terms energy: -226.682866 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -720.027896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.027896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.495741 (E_RNA) where: Base-Base interactions energy: -504.645 where: short stacking energy: -215.199 Base-Backbone interact. energy: 2.019 local terms energy: -227.869710 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -668.200822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.200822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.226799 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -179.675 Base-Backbone interact. energy: 2.812 local terms energy: -211.229384 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -613.942712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.942712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.124295 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.184 local terms energy: -190.266736 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -600.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162948 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.570 local terms energy: -186.466331 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -876.232555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.232555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.597907 (E_RNA) where: Base-Base interactions energy: -624.999 where: short stacking energy: -248.108 Base-Backbone interact. energy: 3.765 local terms energy: -260.363857 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -843.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.032509 (E_RNA) where: Base-Base interactions energy: -604.194 where: short stacking energy: -234.870 Base-Backbone interact. energy: -1.849 local terms energy: -242.988904 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -827.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.911266 (E_RNA) where: Base-Base interactions energy: -579.791 where: short stacking energy: -232.169 Base-Backbone interact. energy: -0.976 local terms energy: -253.144502 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -812.284261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.284261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.359073 (E_RNA) where: Base-Base interactions energy: -579.703 where: short stacking energy: -230.723 Base-Backbone interact. energy: 4.730 local terms energy: -242.385712 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -763.302872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.302872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.409560 (E_RNA) where: Base-Base interactions energy: -538.310 where: short stacking energy: -205.197 Base-Backbone interact. energy: 1.080 local terms energy: -234.179019 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -711.924609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.924609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.360566 (E_RNA) where: Base-Base interactions energy: -510.515 where: short stacking energy: -217.947 Base-Backbone interact. energy: -0.472 local terms energy: -211.373476 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -730.714864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.714864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.725742 (E_RNA) where: Base-Base interactions energy: -533.578 where: short stacking energy: -216.939 Base-Backbone interact. energy: 0.421 local terms energy: -203.567999 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -682.441357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.441357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.100426 (E_RNA) where: Base-Base interactions energy: -478.228 where: short stacking energy: -183.077 Base-Backbone interact. energy: -0.208 local terms energy: -204.664118 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -627.441878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.441878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.007448 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.755 local terms energy: -203.092147 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. 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: -633.425891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.425891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.517179 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.834 local terms energy: -197.940909 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -866.745997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.745997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.631325 (E_RNA) where: Base-Base interactions energy: -626.866 where: short stacking energy: -248.676 Base-Backbone interact. energy: -0.411 local terms energy: -246.354488 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -855.268312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.268312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.107722 (E_RNA) where: Base-Base interactions energy: -594.049 where: short stacking energy: -239.200 Base-Backbone interact. energy: 1.165 local terms energy: -268.223679 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -805.103534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.103534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.596507 (E_RNA) where: Base-Base interactions energy: -567.392 where: short stacking energy: -236.217 Base-Backbone interact. energy: -2.210 local terms energy: -240.994064 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -805.632608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.632608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.979209 (E_RNA) where: Base-Base interactions energy: -579.108 where: short stacking energy: -219.227 Base-Backbone interact. energy: -2.371 local terms energy: -231.500726 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -754.031639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.031639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.402516 (E_RNA) where: Base-Base interactions energy: -531.206 where: short stacking energy: -212.123 Base-Backbone interact. energy: -0.722 local terms energy: -231.474625 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -761.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.606031 (E_RNA) where: Base-Base interactions energy: -523.133 where: short stacking energy: -231.983 Base-Backbone interact. energy: -1.515 local terms energy: -239.958093 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -744.156327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.156327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.855228 (E_RNA) where: Base-Base interactions energy: -529.571 where: short stacking energy: -219.869 Base-Backbone interact. energy: -0.424 local terms energy: -219.860674 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -62.527 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -680.550947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.550947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.561024 (E_RNA) where: Base-Base interactions energy: -476.705 where: short stacking energy: -200.150 Base-Backbone interact. energy: 0.701 local terms energy: -205.556420 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -626.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.702238 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -185.878 Base-Backbone interact. energy: 1.899 local terms energy: -184.588723 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -604.742970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.742970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688344 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -175.036 Base-Backbone interact. energy: -1.563 local terms energy: -182.315389 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -860.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.567373 (E_RNA) where: Base-Base interactions energy: -614.157 where: short stacking energy: -240.751 Base-Backbone interact. energy: 0.664 local terms energy: -253.074542 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -855.244066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.244066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.657287 (E_RNA) where: Base-Base interactions energy: -611.552 where: short stacking energy: -244.918 Base-Backbone interact. energy: 0.273 local terms energy: -250.378674 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -821.833176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.833176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.852768 (E_RNA) where: Base-Base interactions energy: -562.844 where: short stacking energy: -241.202 Base-Backbone interact. energy: -1.717 local terms energy: -263.291867 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -775.078101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.078101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.670401 (E_RNA) where: Base-Base interactions energy: -532.853 where: short stacking energy: -222.807 Base-Backbone interact. energy: -1.953 local terms energy: -250.864131 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -773.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.895710 (E_RNA) where: Base-Base interactions energy: -547.011 where: short stacking energy: -212.936 Base-Backbone interact. energy: -0.935 local terms energy: -231.949691 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -727.030587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.030587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.359912 (E_RNA) where: Base-Base interactions energy: -506.022 where: short stacking energy: -200.153 Base-Backbone interact. energy: -0.719 local terms energy: -225.618575 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -57.876 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. 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: -704.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.530022 (E_RNA) where: Base-Base interactions energy: -488.255 where: short stacking energy: -205.888 Base-Backbone interact. energy: 0.541 local terms energy: -219.815932 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -699.209287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.209287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.154608 (E_RNA) where: Base-Base interactions energy: -484.841 where: short stacking energy: -201.334 Base-Backbone interact. energy: -1.827 local terms energy: -213.485822 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -629.822924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.822924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.682487 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -174.277 Base-Backbone interact. energy: -1.103 local terms energy: -201.793473 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 1.860 (S_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: 451 Temperature: 1.350000 Total energy: -597.416470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917896 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -184.368 Base-Backbone interact. energy: -1.240 local terms energy: -173.663554 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -875.346057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.346057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.798936 (E_RNA) where: Base-Base interactions energy: -621.192 where: short stacking energy: -251.828 Base-Backbone interact. energy: -0.706 local terms energy: -258.900924 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -855.414011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.414011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.306925 (E_RNA) where: Base-Base interactions energy: -605.578 where: short stacking energy: -232.705 Base-Backbone interact. energy: -1.502 local terms energy: -255.226333 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: 6.893 (S_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: 452 Temperature: 1.000000 Total energy: -827.098022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.098022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.540500 (E_RNA) where: Base-Base interactions energy: -577.854 where: short stacking energy: -250.399 Base-Backbone interact. energy: -0.991 local terms energy: -258.695135 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -796.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.688963 (E_RNA) where: Base-Base interactions energy: -554.323 where: short stacking energy: -238.863 Base-Backbone interact. energy: -2.440 local terms energy: -246.926079 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -76.045 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -808.774036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.774036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.441735 (E_RNA) where: Base-Base interactions energy: -581.786 where: short stacking energy: -227.422 Base-Backbone interact. energy: -2.337 local terms energy: -230.318518 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -745.057134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.057134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.319680 (E_RNA) where: Base-Base interactions energy: -516.624 where: short stacking energy: -213.540 Base-Backbone interact. energy: -0.468 local terms energy: -233.227776 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -711.584891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.584891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.348365 (E_RNA) where: Base-Base interactions energy: -498.457 where: short stacking energy: -197.856 Base-Backbone interact. energy: 0.959 local terms energy: -218.850518 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -679.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.478434 (E_RNA) where: Base-Base interactions energy: -472.170 where: short stacking energy: -186.774 Base-Backbone interact. energy: -2.247 local terms energy: -206.061551 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -628.697293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.697293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.378350 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -169.113 Base-Backbone interact. energy: 1.404 local terms energy: -193.557680 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -609.743484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.012487 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -185.672 Base-Backbone interact. energy: -0.500 local terms energy: -193.038287 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -877.201717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.201717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.376081 (E_RNA) where: Base-Base interactions energy: -633.195 where: short stacking energy: -243.448 Base-Backbone interact. energy: -1.614 local terms energy: -249.566694 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -806.306022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.306022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.715549 (E_RNA) where: Base-Base interactions energy: -586.603 where: short stacking energy: -216.093 Base-Backbone interact. energy: 0.004 local terms energy: -225.116095 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -811.391849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.391849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.800811 (E_RNA) where: Base-Base interactions energy: -566.601 where: short stacking energy: -241.231 Base-Backbone interact. energy: -0.981 local terms energy: -254.218372 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -816.397527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.397527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.161784 (E_RNA) where: Base-Base interactions energy: -577.305 where: short stacking energy: -233.419 Base-Backbone interact. energy: -2.779 local terms energy: -243.078055 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -786.572166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.572166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.406486 (E_RNA) where: Base-Base interactions energy: -553.681 where: short stacking energy: -226.592 Base-Backbone interact. energy: -0.160 local terms energy: -237.565335 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -789.108242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.108242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.282585 (E_RNA) where: Base-Base interactions energy: -544.607 where: short stacking energy: -228.184 Base-Backbone interact. energy: -0.982 local terms energy: -248.693751 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -71.414 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -715.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.090245 (E_RNA) where: Base-Base interactions energy: -504.357 where: short stacking energy: -207.123 Base-Backbone interact. energy: -1.717 local terms energy: -216.016763 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -663.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.918531 (E_RNA) where: Base-Base interactions energy: -472.601 where: short stacking energy: -192.322 Base-Backbone interact. energy: 1.077 local terms energy: -193.395013 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -664.402479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.402479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.209784 (E_RNA) where: Base-Base interactions energy: -470.628 where: short stacking energy: -194.036 Base-Backbone interact. energy: -1.199 local terms energy: -193.383471 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -589.279101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361236 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -174.565 Base-Backbone interact. energy: 1.573 local terms energy: -179.232353 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -874.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.383453 (E_RNA) where: Base-Base interactions energy: -615.504 where: short stacking energy: -244.626 Base-Backbone interact. energy: 0.121 local terms energy: -264.999670 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -821.550371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.550371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.247713 (E_RNA) where: Base-Base interactions energy: -587.159 where: short stacking energy: -233.149 Base-Backbone interact. energy: -1.133 local terms energy: -238.955878 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -811.701094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.701094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.102771 (E_RNA) where: Base-Base interactions energy: -581.631 where: short stacking energy: -224.401 Base-Backbone interact. energy: -2.782 local terms energy: -233.689511 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -807.776522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.776522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.516362 (E_RNA) where: Base-Base interactions energy: -563.996 where: short stacking energy: -230.642 Base-Backbone interact. energy: -1.627 local terms energy: -252.893075 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -792.942042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.942042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.585706 (E_RNA) where: Base-Base interactions energy: -564.001 where: short stacking energy: -223.405 Base-Backbone interact. energy: 0.528 local terms energy: -236.113359 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -745.013124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.013124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.426215 (E_RNA) where: Base-Base interactions energy: -530.953 where: short stacking energy: -214.828 Base-Backbone interact. energy: 0.843 local terms energy: -220.315583 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -705.612361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.612361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.398340 (E_RNA) where: Base-Base interactions energy: -484.145 where: short stacking energy: -191.866 Base-Backbone interact. energy: 0.454 local terms energy: -227.707540 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -672.432199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.118547 (E_RNA) where: Base-Base interactions energy: -483.632 where: short stacking energy: -176.310 Base-Backbone interact. energy: -1.732 local terms energy: -187.754155 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -616.183452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.183452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.195319 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -173.834 Base-Backbone interact. energy: -1.328 local terms energy: -195.527132 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -571.587633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849333 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -152.020 Base-Backbone interact. energy: 1.354 local terms energy: -169.156397 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -889.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.870176 (E_RNA) where: Base-Base interactions energy: -620.712 where: short stacking energy: -236.036 Base-Backbone interact. energy: -1.362 local terms energy: -272.796037 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -833.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.105670 (E_RNA) where: Base-Base interactions energy: -594.395 where: short stacking energy: -243.540 Base-Backbone interact. energy: -1.170 local terms energy: -244.540554 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -797.850362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.850362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.662864 (E_RNA) where: Base-Base interactions energy: -572.979 where: short stacking energy: -225.430 Base-Backbone interact. energy: -0.720 local terms energy: -229.963778 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -814.211814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.211814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.863700 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -237.592 Base-Backbone interact. energy: -0.270 local terms energy: -239.824311 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -778.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.153884 (E_RNA) where: Base-Base interactions energy: -544.900 where: short stacking energy: -219.445 Base-Backbone interact. energy: -1.024 local terms energy: -243.229943 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -726.399154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.399154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.211015 (E_RNA) where: Base-Base interactions energy: -519.638 where: short stacking energy: -211.380 Base-Backbone interact. energy: -0.839 local terms energy: -210.734139 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -713.154658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.154658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.845333 (E_RNA) where: Base-Base interactions energy: -506.872 where: short stacking energy: -198.091 Base-Backbone interact. energy: 0.601 local terms energy: -212.574493 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -701.165876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.165876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.942485 (E_RNA) where: Base-Base interactions energy: -487.816 where: short stacking energy: -197.048 Base-Backbone interact. energy: 0.134 local terms energy: -215.260232 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -609.203012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858011 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -178.465 Base-Backbone interact. energy: -0.342 local terms energy: -176.919423 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -584.072967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881509 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -165.702 Base-Backbone interact. energy: -1.695 local terms energy: -194.012569 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -881.368225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.368225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.788242 (E_RNA) where: Base-Base interactions energy: -631.531 where: short stacking energy: -228.552 Base-Backbone interact. energy: 0.172 local terms energy: -254.428930 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -836.701610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.701610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.028790 (E_RNA) where: Base-Base interactions energy: -578.771 where: short stacking energy: -233.466 Base-Backbone interact. energy: -2.077 local terms energy: -261.180485 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -807.373764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.373764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.333926 (E_RNA) where: Base-Base interactions energy: -569.795 where: short stacking energy: -223.650 Base-Backbone interact. energy: -3.050 local terms energy: -240.488552 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -793.968866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.968866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.729906 (E_RNA) where: Base-Base interactions energy: -566.873 where: short stacking energy: -233.724 Base-Backbone interact. energy: -0.271 local terms energy: -231.585772 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -766.334560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.334560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.185551 (E_RNA) where: Base-Base interactions energy: -535.012 where: short stacking energy: -221.878 Base-Backbone interact. energy: -1.903 local terms energy: -240.270577 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -756.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.437604 (E_RNA) where: Base-Base interactions energy: -534.511 where: short stacking energy: -218.750 Base-Backbone interact. energy: -0.628 local terms energy: -224.298408 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -735.603433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.603433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.307243 (E_RNA) where: Base-Base interactions energy: -516.883 where: short stacking energy: -220.549 Base-Backbone interact. energy: -0.011 local terms energy: -226.413063 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -694.704506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.024019 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -185.265 Base-Backbone interact. energy: 1.834 local terms energy: -204.107359 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -636.935557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.935557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.897702 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -182.651 Base-Backbone interact. energy: -0.792 local terms energy: -197.562862 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -602.910656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520885 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -169.507 Base-Backbone interact. energy: 2.994 local terms energy: -184.863731 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -878.543416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.543416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.116223 (E_RNA) where: Base-Base interactions energy: -628.175 where: short stacking energy: -239.164 Base-Backbone interact. energy: -1.235 local terms energy: -254.706543 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -819.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.570638 (E_RNA) where: Base-Base interactions energy: -571.584 where: short stacking energy: -228.628 Base-Backbone interact. energy: -1.829 local terms energy: -252.156812 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -838.494910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.494910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.676172 (E_RNA) where: Base-Base interactions energy: -595.376 where: short stacking energy: -242.080 Base-Backbone interact. energy: -2.004 local terms energy: -247.295859 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -802.440283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.440283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.821731 (E_RNA) where: Base-Base interactions energy: -570.158 where: short stacking energy: -226.989 Base-Backbone interact. energy: -0.853 local terms energy: -236.810763 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -783.363756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.347830 (E_RNA) where: Base-Base interactions energy: -556.219 where: short stacking energy: -228.645 Base-Backbone interact. energy: -0.975 local terms energy: -236.154395 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -748.222498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.222498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.364692 (E_RNA) where: Base-Base interactions energy: -523.305 where: short stacking energy: -218.954 Base-Backbone interact. energy: -0.499 local terms energy: -227.560458 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -759.279711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.279711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.310681 (E_RNA) where: Base-Base interactions energy: -521.558 where: short stacking energy: -228.749 Base-Backbone interact. energy: -1.393 local terms energy: -243.359184 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -700.443122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.031494 (E_RNA) where: Base-Base interactions energy: -490.321 where: short stacking energy: -192.479 Base-Backbone interact. energy: -0.044 local terms energy: -213.666371 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -587.686072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190503 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -159.745 Base-Backbone interact. energy: -1.077 local terms energy: -182.843945 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -601.624489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888829 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -166.731 Base-Backbone interact. energy: -1.042 local terms energy: -187.303546 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -844.702455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.702455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.221302 (E_RNA) where: Base-Base interactions energy: -599.185 where: short stacking energy: -247.195 Base-Backbone interact. energy: -1.130 local terms energy: -249.906074 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -855.427434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.427434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.925808 (E_RNA) where: Base-Base interactions energy: -595.678 where: short stacking energy: -242.716 Base-Backbone interact. energy: 2.721 local terms energy: -267.968265 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -73.837 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -824.296259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.296259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.964410 (E_RNA) where: Base-Base interactions energy: -579.045 where: short stacking energy: -234.938 Base-Backbone interact. energy: -0.869 local terms energy: -250.050384 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -807.129886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.129886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.321828 (E_RNA) where: Base-Base interactions energy: -595.725 where: short stacking energy: -238.421 Base-Backbone interact. energy: 0.612 local terms energy: -218.208934 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -789.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.328232 (E_RNA) where: Base-Base interactions energy: -537.015 where: short stacking energy: -235.299 Base-Backbone interact. energy: -1.098 local terms energy: -261.215422 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -714.331409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.331409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.758211 (E_RNA) where: Base-Base interactions energy: -501.580 where: short stacking energy: -198.382 Base-Backbone interact. energy: -0.181 local terms energy: -214.997634 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -727.434906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.843497 (E_RNA) where: Base-Base interactions energy: -516.491 where: short stacking energy: -210.432 Base-Backbone interact. energy: -1.449 local terms energy: -214.903722 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -698.109522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.109522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.072654 (E_RNA) where: Base-Base interactions energy: -499.121 where: short stacking energy: -196.387 Base-Backbone interact. energy: 0.573 local terms energy: -200.524786 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -627.723796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.723796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.949329 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -180.229 Base-Backbone interact. energy: 2.550 local terms energy: -195.108980 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -610.505900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438963 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -183.733 Base-Backbone interact. energy: -0.628 local terms energy: -171.701194 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -851.596502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.596502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.928194 (E_RNA) where: Base-Base interactions energy: -608.185 where: short stacking energy: -246.103 Base-Backbone interact. energy: -0.987 local terms energy: -248.755548 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -857.339725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.339725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.183355 (E_RNA) where: Base-Base interactions energy: -609.453 where: short stacking energy: -230.435 Base-Backbone interact. energy: 1.233 local terms energy: -255.963227 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 6.844 (S_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: 459 Temperature: 1.000000 Total energy: -831.224595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.224595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.268439 (E_RNA) where: Base-Base interactions energy: -586.328 where: short stacking energy: -229.667 Base-Backbone interact. energy: -1.270 local terms energy: -250.669545 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -66.256 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -810.663927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.663927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.918052 (E_RNA) where: Base-Base interactions energy: -561.064 where: short stacking energy: -239.068 Base-Backbone interact. energy: -0.579 local terms energy: -255.274450 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -764.847720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.847720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.237412 (E_RNA) where: Base-Base interactions energy: -545.340 where: short stacking energy: -212.436 Base-Backbone interact. energy: 0.210 local terms energy: -230.107434 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -726.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.307415 (E_RNA) where: Base-Base interactions energy: -503.703 where: short stacking energy: -213.573 Base-Backbone interact. energy: -1.794 local terms energy: -223.809958 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -690.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.345679 (E_RNA) where: Base-Base interactions energy: -477.173 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.023 local terms energy: -219.150551 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -687.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.707955 (E_RNA) where: Base-Base interactions energy: -479.133 where: short stacking energy: -203.365 Base-Backbone interact. energy: -0.277 local terms energy: -209.297606 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -632.368877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.368877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.839301 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.903 local terms energy: -202.579468 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -614.361531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.361531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.501978 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -171.849 Base-Backbone interact. energy: -1.151 local terms energy: -175.996158 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -854.479781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.479781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.007576 (E_RNA) where: Base-Base interactions energy: -604.487 where: short stacking energy: -238.718 Base-Backbone interact. energy: -0.541 local terms energy: -253.979914 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -864.853505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.853505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.814831 (E_RNA) where: Base-Base interactions energy: -618.924 where: short stacking energy: -250.717 Base-Backbone interact. energy: -1.391 local terms energy: -250.500039 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 5.961 (S_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: 460 Temperature: 1.000000 Total energy: -839.375907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.375907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.669570 (E_RNA) where: Base-Base interactions energy: -598.005 where: short stacking energy: -242.356 Base-Backbone interact. energy: 2.333 local terms energy: -249.996920 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -803.375980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.375980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.244094 (E_RNA) where: Base-Base interactions energy: -573.171 where: short stacking energy: -233.931 Base-Backbone interact. energy: 0.907 local terms energy: -237.980434 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -755.236163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.236163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.779281 (E_RNA) where: Base-Base interactions energy: -518.849 where: short stacking energy: -223.504 Base-Backbone interact. energy: -2.294 local terms energy: -235.636517 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -758.982819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.982819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.446883 (E_RNA) where: Base-Base interactions energy: -551.622 where: short stacking energy: -208.832 Base-Backbone interact. energy: -1.144 local terms energy: -215.680859 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -721.583505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.583505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.287586 (E_RNA) where: Base-Base interactions energy: -496.240 where: short stacking energy: -191.578 Base-Backbone interact. energy: 1.406 local terms energy: -231.453317 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -705.524977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.524977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.530648 (E_RNA) where: Base-Base interactions energy: -507.771 where: short stacking energy: -201.440 Base-Backbone interact. energy: -1.776 local terms energy: -196.983755 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -601.360022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511914 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.449 local terms energy: -191.500531 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -589.709001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820928 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -159.118 Base-Backbone interact. energy: -1.323 local terms energy: -165.990374 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 3.112 (S_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: 461 Temperature: 0.900000 Total energy: -851.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.773178 (E_RNA) where: Base-Base interactions energy: -587.620 where: short stacking energy: -241.331 Base-Backbone interact. energy: -0.064 local terms energy: -269.089113 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -871.845102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.845102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.870068 (E_RNA) where: Base-Base interactions energy: -609.844 where: short stacking energy: -230.950 Base-Backbone interact. energy: 0.456 local terms energy: -267.481971 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -844.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.633215 (E_RNA) where: Base-Base interactions energy: -595.752 where: short stacking energy: -238.623 Base-Backbone interact. energy: -3.494 local terms energy: -251.387226 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -787.916162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.916162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.314059 (E_RNA) where: Base-Base interactions energy: -542.550 where: short stacking energy: -235.695 Base-Backbone interact. energy: -0.358 local terms energy: -247.406176 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -788.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.161596 (E_RNA) where: Base-Base interactions energy: -566.885 where: short stacking energy: -213.068 Base-Backbone interact. energy: -0.745 local terms energy: -226.531210 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -758.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.521430 (E_RNA) where: Base-Base interactions energy: -533.971 where: short stacking energy: -216.619 Base-Backbone interact. energy: -1.361 local terms energy: -233.189754 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 10.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -730.687752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.687752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.531101 (E_RNA) where: Base-Base interactions energy: -519.861 where: short stacking energy: -203.877 Base-Backbone interact. energy: 2.941 local terms energy: -219.611821 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -713.158549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.158549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.413894 (E_RNA) where: Base-Base interactions energy: -503.866 where: short stacking energy: -188.692 Base-Backbone interact. energy: -1.012 local terms energy: -209.536009 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -595.824941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624010 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -168.129 Base-Backbone interact. energy: -1.283 local terms energy: -170.105319 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -618.939513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.939513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.339824 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -177.559 Base-Backbone interact. energy: 0.937 local terms energy: -195.347453 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 8.400 (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: 462 Temperature: 0.900000 Total energy: -847.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.385448 (E_RNA) where: Base-Base interactions energy: -599.668 where: short stacking energy: -236.427 Base-Backbone interact. energy: -0.816 local terms energy: -252.901301 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -64.051 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -853.588082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.456776 (E_RNA) where: Base-Base interactions energy: -626.074 where: short stacking energy: -237.873 Base-Backbone interact. energy: -0.948 local terms energy: -234.434127 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -828.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.307851 (E_RNA) where: Base-Base interactions energy: -593.753 where: short stacking energy: -243.861 Base-Backbone interact. energy: -1.002 local terms energy: -239.553291 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 5.984 (S_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: 462 Temperature: 1.050000 Total energy: -776.593551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.593551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.552170 (E_RNA) where: Base-Base interactions energy: -539.649 where: short stacking energy: -224.534 Base-Backbone interact. energy: -1.934 local terms energy: -236.968809 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -762.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.187618 (E_RNA) where: Base-Base interactions energy: -539.153 where: short stacking energy: -234.188 Base-Backbone interact. energy: -1.408 local terms energy: -226.626511 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -779.655590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.655590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.759428 (E_RNA) where: Base-Base interactions energy: -572.557 where: short stacking energy: -239.182 Base-Backbone interact. energy: -0.729 local terms energy: -216.473887 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -727.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.408228 (E_RNA) where: Base-Base interactions energy: -527.293 where: short stacking energy: -197.708 Base-Backbone interact. energy: -1.265 local terms energy: -199.849774 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -702.834522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.834522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.533285 (E_RNA) where: Base-Base interactions energy: -494.519 where: short stacking energy: -186.014 Base-Backbone interact. energy: -1.522 local terms energy: -211.492054 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -630.549126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.549126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.300687 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -176.926 Base-Backbone interact. energy: -1.516 local terms energy: -191.291988 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -613.106229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.277149 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -182.749 Base-Backbone interact. energy: -1.652 local terms energy: -192.379689 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -848.003982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.003982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.293184 (E_RNA) where: Base-Base interactions energy: -596.694 where: short stacking energy: -230.988 Base-Backbone interact. energy: -0.785 local terms energy: -255.814469 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -863.179809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.179809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.328620 (E_RNA) where: Base-Base interactions energy: -595.868 where: short stacking energy: -235.630 Base-Backbone interact. energy: 0.292 local terms energy: -272.752066 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -809.229261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.229261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.482055 (E_RNA) where: Base-Base interactions energy: -561.219 where: short stacking energy: -236.270 Base-Backbone interact. energy: -0.890 local terms energy: -253.373445 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -784.472720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.472720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.633716 (E_RNA) where: Base-Base interactions energy: -546.728 where: short stacking energy: -234.647 Base-Backbone interact. energy: -0.702 local terms energy: -239.203405 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -767.029387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.029387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.701869 (E_RNA) where: Base-Base interactions energy: -536.154 where: short stacking energy: -226.084 Base-Backbone interact. energy: -1.149 local terms energy: -236.398892 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 6.672 (S_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: 463 Temperature: 1.150000 Total energy: -769.696334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.696334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.801620 (E_RNA) where: Base-Base interactions energy: -544.872 where: short stacking energy: -230.809 Base-Backbone interact. energy: 0.545 local terms energy: -235.474583 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -693.934279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.629937 (E_RNA) where: Base-Base interactions energy: -493.045 where: short stacking energy: -190.892 Base-Backbone interact. energy: 0.467 local terms energy: -202.052432 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -670.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.021283 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -183.008 Base-Backbone interact. energy: -0.856 local terms energy: -213.241531 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 4.932 (S_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: 463 Temperature: 1.300000 Total energy: -637.937743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.937743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.924307 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -184.636 Base-Backbone interact. energy: 1.661 local terms energy: -186.775001 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -608.211703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284728 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.225 local terms energy: -183.209265 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -876.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.383890 (E_RNA) where: Base-Base interactions energy: -624.150 where: short stacking energy: -254.144 Base-Backbone interact. energy: -0.593 local terms energy: -258.640485 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -814.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.016098 (E_RNA) where: Base-Base interactions energy: -569.310 where: short stacking energy: -233.431 Base-Backbone interact. energy: -1.057 local terms energy: -249.649741 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -811.357185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.357185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.606355 (E_RNA) where: Base-Base interactions energy: -552.342 where: short stacking energy: -232.822 Base-Backbone interact. energy: -0.811 local terms energy: -261.453653 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -816.779093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.779093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.804029 (E_RNA) where: Base-Base interactions energy: -571.879 where: short stacking energy: -229.286 Base-Backbone interact. energy: -0.743 local terms energy: -250.181949 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -71.403 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -783.235000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.474069 (E_RNA) where: Base-Base interactions energy: -555.360 where: short stacking energy: -224.264 Base-Backbone interact. energy: -0.606 local terms energy: -239.508041 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -749.633111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.633111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.866750 (E_RNA) where: Base-Base interactions energy: -526.774 where: short stacking energy: -217.819 Base-Backbone interact. energy: -1.318 local terms energy: -226.774009 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -677.423368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.423368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.492017 (E_RNA) where: Base-Base interactions energy: -476.858 where: short stacking energy: -179.718 Base-Backbone interact. energy: -2.157 local terms energy: -200.476356 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -695.933708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.933708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.492869 (E_RNA) where: Base-Base interactions energy: -508.065 where: short stacking energy: -205.100 Base-Backbone interact. energy: -0.311 local terms energy: -192.117101 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -628.913214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.913214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.966272 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -168.610 Base-Backbone interact. energy: -1.387 local terms energy: -184.907440 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -650.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.967982 (E_RNA) where: Base-Base interactions energy: -467.417 where: short stacking energy: -201.465 Base-Backbone interact. energy: -1.010 local terms energy: -185.541321 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 3.348 (S_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: 465 Temperature: 0.900000 Total energy: -868.210210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.210210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.342364 (E_RNA) where: Base-Base interactions energy: -612.941 where: short stacking energy: -241.631 Base-Backbone interact. energy: -1.159 local terms energy: -262.242164 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -69.195 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -836.611831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.611831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.285919 (E_RNA) where: Base-Base interactions energy: -601.511 where: short stacking energy: -252.112 Base-Backbone interact. energy: -1.361 local terms energy: -240.413547 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -789.878334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.878334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.108625 (E_RNA) where: Base-Base interactions energy: -535.331 where: short stacking energy: -232.848 Base-Backbone interact. energy: -1.147 local terms energy: -256.631052 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -782.434571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.434571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.221366 (E_RNA) where: Base-Base interactions energy: -562.459 where: short stacking energy: -219.025 Base-Backbone interact. energy: 0.618 local terms energy: -230.380442 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -794.904022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.551414 (E_RNA) where: Base-Base interactions energy: -568.665 where: short stacking energy: -224.067 Base-Backbone interact. energy: 0.007 local terms energy: -232.893141 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -772.192683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.192683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.541130 (E_RNA) where: Base-Base interactions energy: -544.717 where: short stacking energy: -218.838 Base-Backbone interact. energy: -2.219 local terms energy: -232.605546 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -693.104035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.104035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.352613 (E_RNA) where: Base-Base interactions energy: -476.648 where: short stacking energy: -201.490 Base-Backbone interact. energy: -0.259 local terms energy: -218.445018 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -678.532641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.532641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.393470 (E_RNA) where: Base-Base interactions energy: -482.758 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.189 local terms energy: -197.445917 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -655.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.004327 (E_RNA) where: Base-Base interactions energy: -472.828 where: short stacking energy: -195.664 Base-Backbone interact. energy: 1.016 local terms energy: -186.191995 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -594.399559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090045 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -172.178 Base-Backbone interact. energy: -1.210 local terms energy: -166.943499 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -882.168310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.168310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.120901 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -235.976 Base-Backbone interact. energy: -0.898 local terms energy: -268.113853 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 6.953 (S_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: -840.715772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.715772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.488511 (E_RNA) where: Base-Base interactions energy: -595.491 where: short stacking energy: -240.841 Base-Backbone interact. energy: -1.416 local terms energy: -249.582030 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -795.332225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.332225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.819120 (E_RNA) where: Base-Base interactions energy: -565.707 where: short stacking energy: -226.155 Base-Backbone interact. energy: -0.630 local terms energy: -238.482337 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -780.699165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.699165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.231105 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -224.300 Base-Backbone interact. energy: 1.837 local terms energy: -246.422148 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -771.558175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.558175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.866318 (E_RNA) where: Base-Base interactions energy: -555.495 where: short stacking energy: -230.326 Base-Backbone interact. energy: -0.870 local terms energy: -221.501466 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -779.337419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.337419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.235566 (E_RNA) where: Base-Base interactions energy: -554.100 where: short stacking energy: -231.506 Base-Backbone interact. energy: 0.860 local terms energy: -231.996288 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -697.398586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.398586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.459152 (E_RNA) where: Base-Base interactions energy: -490.934 where: short stacking energy: -194.057 Base-Backbone interact. energy: -0.557 local terms energy: -206.968743 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -665.056951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.056951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.151235 (E_RNA) where: Base-Base interactions energy: -458.618 where: short stacking energy: -189.602 Base-Backbone interact. energy: -0.286 local terms energy: -208.247094 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -653.961551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.008489 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -179.597 Base-Backbone interact. energy: -2.006 local terms energy: -190.371206 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -642.316472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.316472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.382589 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -184.789 Base-Backbone interact. energy: -0.677 local terms energy: -199.688860 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -58.211 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -872.890130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.890130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.645269 (E_RNA) where: Base-Base interactions energy: -611.593 where: short stacking energy: -242.498 Base-Backbone interact. energy: -2.135 local terms energy: -264.917392 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: 5.755 (S_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: 467 Temperature: 0.950000 Total energy: -827.418334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.911520 (E_RNA) where: Base-Base interactions energy: -581.406 where: short stacking energy: -263.205 Base-Backbone interact. energy: -3.240 local terms energy: -248.266168 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -799.896508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.896508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.770948 (E_RNA) where: Base-Base interactions energy: -560.022 where: short stacking energy: -223.407 Base-Backbone interact. energy: -4.354 local terms energy: -245.394752 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -795.856789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.856789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.582795 (E_RNA) where: Base-Base interactions energy: -559.396 where: short stacking energy: -240.129 Base-Backbone interact. energy: 0.082 local terms energy: -239.268790 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -777.474910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.474910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.122344 (E_RNA) where: Base-Base interactions energy: -561.454 where: short stacking energy: -217.348 Base-Backbone interact. energy: -1.695 local terms energy: -219.973215 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -762.915064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.915064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.507588 (E_RNA) where: Base-Base interactions energy: -538.781 where: short stacking energy: -212.016 Base-Backbone interact. energy: -0.430 local terms energy: -230.297112 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -711.919314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.834784 (E_RNA) where: Base-Base interactions energy: -493.779 where: short stacking energy: -197.243 Base-Backbone interact. energy: -1.502 local terms energy: -220.553411 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. 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: -664.897712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.897712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.580181 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -183.476 Base-Backbone interact. energy: -0.335 local terms energy: -206.368708 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -636.078754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.078754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.426070 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -155.975 Base-Backbone interact. energy: -1.874 local terms energy: -198.136070 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -605.083543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299932 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.173 local terms energy: -174.229122 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -892.523833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.523833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.008275 (E_RNA) where: Base-Base interactions energy: -635.198 where: short stacking energy: -235.504 Base-Backbone interact. energy: -2.394 local terms energy: -260.416086 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 5.484 (S_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: 468 Temperature: 0.950000 Total energy: -826.943614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.943614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.928770 (E_RNA) where: Base-Base interactions energy: -595.961 where: short stacking energy: -239.329 Base-Backbone interact. energy: 1.506 local terms energy: -238.473798 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -805.555810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.555810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.382049 (E_RNA) where: Base-Base interactions energy: -561.931 where: short stacking energy: -225.734 Base-Backbone interact. energy: -1.155 local terms energy: -251.295824 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -799.962683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.962683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.396945 (E_RNA) where: Base-Base interactions energy: -548.351 where: short stacking energy: -229.353 Base-Backbone interact. energy: -0.074 local terms energy: -254.971140 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -776.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.116230 (E_RNA) where: Base-Base interactions energy: -549.607 where: short stacking energy: -224.575 Base-Backbone interact. energy: -1.943 local terms energy: -229.567071 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -725.861494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.861494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.526240 (E_RNA) where: Base-Base interactions energy: -510.960 where: short stacking energy: -196.168 Base-Backbone interact. energy: 0.182 local terms energy: -223.748770 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -690.012621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.939812 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -197.845 Base-Backbone interact. energy: -1.757 local terms energy: -228.249223 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -695.124670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.124670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.703153 (E_RNA) where: Base-Base interactions energy: -481.653 where: short stacking energy: -187.736 Base-Backbone interact. energy: -1.868 local terms energy: -212.181518 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -616.366475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.366475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245590 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -162.898 Base-Backbone interact. energy: -1.736 local terms energy: -188.670708 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -591.392567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805554 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -172.717 Base-Backbone interact. energy: -1.765 local terms energy: -164.750860 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -881.099794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.466069 (E_RNA) where: Base-Base interactions energy: -623.042 where: short stacking energy: -245.232 Base-Backbone interact. energy: -1.216 local terms energy: -263.207475 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -828.862862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.862862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.129419 (E_RNA) where: Base-Base interactions energy: -564.647 where: short stacking energy: -229.025 Base-Backbone interact. energy: -2.977 local terms energy: -271.505563 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -818.356342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.356342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.853185 (E_RNA) where: Base-Base interactions energy: -563.188 where: short stacking energy: -233.963 Base-Backbone interact. energy: -1.026 local terms energy: -259.639161 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -820.207835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.207835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.875795 (E_RNA) where: Base-Base interactions energy: -578.402 where: short stacking energy: -241.782 Base-Backbone interact. energy: -1.767 local terms energy: -243.707301 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -759.680900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.607312 (E_RNA) where: Base-Base interactions energy: -534.828 where: short stacking energy: -219.524 Base-Backbone interact. energy: -1.772 local terms energy: -229.007512 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -718.781883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.025320 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -202.384 Base-Backbone interact. energy: -1.238 local terms energy: -227.550411 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -731.994983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.810377 (E_RNA) where: Base-Base interactions energy: -497.754 where: short stacking energy: -204.903 Base-Backbone interact. energy: -0.558 local terms energy: -241.498894 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -688.574391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.574391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.337885 (E_RNA) where: Base-Base interactions energy: -501.909 where: short stacking energy: -197.866 Base-Backbone interact. energy: -0.910 local terms energy: -187.518765 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -651.338317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.338317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.853104 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -187.438 Base-Backbone interact. energy: -0.893 local terms energy: -208.502856 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -609.225871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.502832 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -164.851 Base-Backbone interact. energy: -1.786 local terms energy: -188.192300 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -884.491675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.952756 (E_RNA) where: Base-Base interactions energy: -622.649 where: short stacking energy: -249.540 Base-Backbone interact. energy: 0.383 local terms energy: -269.686383 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -839.703041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.703041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.856790 (E_RNA) where: Base-Base interactions energy: -591.041 where: short stacking energy: -229.761 Base-Backbone interact. energy: -1.537 local terms energy: -258.278995 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -836.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.656312 (E_RNA) where: Base-Base interactions energy: -592.969 where: short stacking energy: -247.772 Base-Backbone interact. energy: 0.333 local terms energy: -249.020348 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -780.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.705665 (E_RNA) where: Base-Base interactions energy: -554.308 where: short stacking energy: -231.556 Base-Backbone interact. energy: -0.791 local terms energy: -227.606815 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -758.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.556329 (E_RNA) where: Base-Base interactions energy: -537.054 where: short stacking energy: -215.255 Base-Backbone interact. energy: -1.574 local terms energy: -226.928313 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -720.096987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.096987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.211723 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -216.008 Base-Backbone interact. energy: -1.613 local terms energy: -226.088218 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -718.788961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.788961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.640896 (E_RNA) where: Base-Base interactions energy: -513.094 where: short stacking energy: -222.794 Base-Backbone interact. energy: -0.424 local terms energy: -211.122829 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -699.452736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.589540 (E_RNA) where: Base-Base interactions energy: -498.962 where: short stacking energy: -197.482 Base-Backbone interact. energy: 0.575 local terms energy: -202.202842 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -640.091911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.091911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.899917 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -178.828 Base-Backbone interact. energy: -1.372 local terms energy: -209.679929 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -597.205505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420673 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -162.878 Base-Backbone interact. energy: 2.700 local terms energy: -186.994074 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -871.528433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.528433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.078318 (E_RNA) where: Base-Base interactions energy: -620.841 where: short stacking energy: -249.335 Base-Backbone interact. energy: -0.010 local terms energy: -257.228159 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: 6.550 (S_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: 471 Temperature: 0.950000 Total energy: -846.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.184556 (E_RNA) where: Base-Base interactions energy: -603.882 where: short stacking energy: -242.902 Base-Backbone interact. energy: -0.398 local terms energy: -247.903866 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -805.486554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.486554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.673449 (E_RNA) where: Base-Base interactions energy: -570.692 where: short stacking energy: -242.427 Base-Backbone interact. energy: 0.705 local terms energy: -244.686338 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -799.832535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.832535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.508021 (E_RNA) where: Base-Base interactions energy: -557.233 where: short stacking energy: -231.934 Base-Backbone interact. energy: -1.083 local terms energy: -244.191887 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -763.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.983733 (E_RNA) where: Base-Base interactions energy: -546.416 where: short stacking energy: -215.470 Base-Backbone interact. energy: -0.951 local terms energy: -221.616182 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -726.373540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.373540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.906028 (E_RNA) where: Base-Base interactions energy: -519.441 where: short stacking energy: -215.385 Base-Backbone interact. energy: -2.272 local terms energy: -210.193048 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -720.203119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.203119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.343245 (E_RNA) where: Base-Base interactions energy: -508.208 where: short stacking energy: -185.811 Base-Backbone interact. energy: -1.241 local terms energy: -212.893950 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -692.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.887069 (E_RNA) where: Base-Base interactions energy: -494.074 where: short stacking energy: -199.590 Base-Backbone interact. energy: 4.768 local terms energy: -205.581430 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -635.369284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.369284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.934257 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -189.633 Base-Backbone interact. energy: 1.291 local terms energy: -187.338125 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -608.922037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924285 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -169.984 Base-Backbone interact. energy: 0.185 local terms energy: -192.129493 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -866.138997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.138997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.319869 (E_RNA) where: Base-Base interactions energy: -622.627 where: short stacking energy: -244.089 Base-Backbone interact. energy: -1.175 local terms energy: -247.517862 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -843.743060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.743060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.080006 (E_RNA) where: Base-Base interactions energy: -594.503 where: short stacking energy: -248.783 Base-Backbone interact. energy: 3.317 local terms energy: -258.894240 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -834.641548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.249590 (E_RNA) where: Base-Base interactions energy: -582.050 where: short stacking energy: -249.936 Base-Backbone interact. energy: -2.096 local terms energy: -253.103055 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -784.137966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.137966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.159824 (E_RNA) where: Base-Base interactions energy: -552.671 where: short stacking energy: -237.116 Base-Backbone interact. energy: 1.757 local terms energy: -243.246038 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -759.258351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.258351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.422905 (E_RNA) where: Base-Base interactions energy: -539.219 where: short stacking energy: -215.512 Base-Backbone interact. energy: -1.523 local terms energy: -223.680784 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -737.450760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.450760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.854285 (E_RNA) where: Base-Base interactions energy: -525.313 where: short stacking energy: -229.329 Base-Backbone interact. energy: -1.202 local terms energy: -216.339294 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -682.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.226136 (E_RNA) where: Base-Base interactions energy: -468.143 where: short stacking energy: -187.894 Base-Backbone interact. energy: 4.615 local terms energy: -220.698690 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -713.170028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.170028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.305432 (E_RNA) where: Base-Base interactions energy: -503.826 where: short stacking energy: -214.516 Base-Backbone interact. energy: -0.869 local terms energy: -210.611109 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -602.025549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816046 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -173.137 Base-Backbone interact. energy: 0.439 local terms energy: -190.353748 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -592.366665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.366665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.873915 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.661 local terms energy: -203.857781 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -879.508098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.508098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.347639 (E_RNA) where: Base-Base interactions energy: -619.492 where: short stacking energy: -243.579 Base-Backbone interact. energy: -3.037 local terms energy: -264.818719 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -849.361055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.361055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.477615 (E_RNA) where: Base-Base interactions energy: -591.599 where: short stacking energy: -251.025 Base-Backbone interact. energy: -0.702 local terms energy: -260.176480 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -840.245493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.028799 (E_RNA) where: Base-Base interactions energy: -584.675 where: short stacking energy: -241.190 Base-Backbone interact. energy: 1.129 local terms energy: -263.482770 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -774.409809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.105697 (E_RNA) where: Base-Base interactions energy: -547.215 where: short stacking energy: -211.382 Base-Backbone interact. energy: -1.707 local terms energy: -231.183046 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -779.398818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.398818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.406245 (E_RNA) where: Base-Base interactions energy: -557.548 where: short stacking energy: -229.174 Base-Backbone interact. energy: 0.903 local terms energy: -233.761113 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -745.029414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.403785 (E_RNA) where: Base-Base interactions energy: -525.352 where: short stacking energy: -215.590 Base-Backbone interact. energy: -2.320 local terms energy: -222.731802 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -724.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.295018 (E_RNA) where: Base-Base interactions energy: -511.787 where: short stacking energy: -203.590 Base-Backbone interact. energy: -2.291 local terms energy: -212.217754 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -684.461075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.461075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.411177 (E_RNA) where: Base-Base interactions energy: -479.884 where: short stacking energy: -201.068 Base-Backbone interact. energy: -1.571 local terms energy: -208.956303 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -628.566194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.566194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.481559 (E_RNA) where: Base-Base interactions energy: -442.780 where: short stacking energy: -181.336 Base-Backbone interact. energy: 1.505 local terms energy: -188.206695 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -610.999873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.999873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.642418 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -173.825 Base-Backbone interact. energy: 0.208 local terms energy: -191.831140 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -849.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.880013 (E_RNA) where: Base-Base interactions energy: -583.959 where: short stacking energy: -251.082 Base-Backbone interact. energy: -1.985 local terms energy: -266.936738 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -76.069 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -868.548846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.548846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.387538 (E_RNA) where: Base-Base interactions energy: -611.669 where: short stacking energy: -239.585 Base-Backbone interact. energy: -0.593 local terms energy: -263.125302 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 6.839 (S_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: 474 Temperature: 1.000000 Total energy: -840.443501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.443501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.269651 (E_RNA) where: Base-Base interactions energy: -591.376 where: short stacking energy: -249.625 Base-Backbone interact. energy: -0.941 local terms energy: -253.952480 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -776.442236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.442236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.275681 (E_RNA) where: Base-Base interactions energy: -534.110 where: short stacking energy: -218.945 Base-Backbone interact. energy: -1.651 local terms energy: -245.515314 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -752.315573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.315573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.680583 (E_RNA) where: Base-Base interactions energy: -518.774 where: short stacking energy: -215.123 Base-Backbone interact. energy: -0.526 local terms energy: -241.380459 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -751.672199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.672199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.618610 (E_RNA) where: Base-Base interactions energy: -530.828 where: short stacking energy: -214.266 Base-Backbone interact. energy: -1.242 local terms energy: -231.548432 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 11.946 (S_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: 474 Temperature: 1.200000 Total energy: -723.410447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.410447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.714114 (E_RNA) where: Base-Base interactions energy: -518.369 where: short stacking energy: -224.178 Base-Backbone interact. energy: -1.194 local terms energy: -206.151537 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -694.470472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.470472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.033434 (E_RNA) where: Base-Base interactions energy: -500.598 where: short stacking energy: -195.075 Base-Backbone interact. energy: 1.531 local terms energy: -198.966217 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -595.753791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107790 (E_RNA) where: Base-Base interactions energy: -406.260 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.790 local terms energy: -191.057390 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -606.962345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269954 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.087 local terms energy: -185.924783 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -859.368253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.368253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.972839 (E_RNA) where: Base-Base interactions energy: -597.194 where: short stacking energy: -242.153 Base-Backbone interact. energy: -1.844 local terms energy: -263.935092 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: 3.605 (S_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: 475 Temperature: 0.950000 Total energy: -863.470164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.470164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.144825 (E_RNA) where: Base-Base interactions energy: -599.799 where: short stacking energy: -234.010 Base-Backbone interact. energy: -1.819 local terms energy: -268.526814 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -72.041 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -852.132594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.132594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.546085 (E_RNA) where: Base-Base interactions energy: -606.249 where: short stacking energy: -229.710 Base-Backbone interact. energy: -2.583 local terms energy: -250.713621 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -820.709361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.709361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.031458 (E_RNA) where: Base-Base interactions energy: -570.506 where: short stacking energy: -235.589 Base-Backbone interact. energy: -0.912 local terms energy: -254.613764 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 5.322 (S_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: -754.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.975965 (E_RNA) where: Base-Base interactions energy: -523.212 where: short stacking energy: -205.808 Base-Backbone interact. energy: -1.599 local terms energy: -235.164651 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -746.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.547233 (E_RNA) where: Base-Base interactions energy: -521.533 where: short stacking energy: -211.708 Base-Backbone interact. energy: -2.189 local terms energy: -226.824713 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -705.486598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.486598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.976320 (E_RNA) where: Base-Base interactions energy: -498.675 where: short stacking energy: -212.560 Base-Backbone interact. energy: -2.021 local terms energy: -214.280714 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -686.621056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.621056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.722809 (E_RNA) where: Base-Base interactions energy: -491.927 where: short stacking energy: -199.505 Base-Backbone interact. energy: -1.033 local terms energy: -198.762967 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -629.496793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.496793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.743982 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -170.329 Base-Backbone interact. energy: 0.290 local terms energy: -189.517563 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -596.866621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975938 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -154.447 Base-Backbone interact. energy: 2.065 local terms energy: -183.335488 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -872.399337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.076922 (E_RNA) where: Base-Base interactions energy: -615.373 where: short stacking energy: -239.540 Base-Backbone interact. energy: -0.558 local terms energy: -263.145959 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -830.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.018793 (E_RNA) where: Base-Base interactions energy: -573.635 where: short stacking energy: -245.231 Base-Backbone interact. energy: 0.730 local terms energy: -260.113965 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -76.677 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -868.612147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.612147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.125031 (E_RNA) where: Base-Base interactions energy: -623.258 where: short stacking energy: -244.905 Base-Backbone interact. energy: -2.367 local terms energy: -249.499812 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -786.367606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.367606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.932821 (E_RNA) where: Base-Base interactions energy: -562.618 where: short stacking energy: -233.655 Base-Backbone interact. energy: -1.104 local terms energy: -228.210528 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -771.174318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.174318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.149368 (E_RNA) where: Base-Base interactions energy: -528.358 where: short stacking energy: -219.940 Base-Backbone interact. energy: -0.920 local terms energy: -244.871401 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -748.908266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.908266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.489147 (E_RNA) where: Base-Base interactions energy: -513.619 where: short stacking energy: -210.688 Base-Backbone interact. energy: -0.985 local terms energy: -238.885207 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -748.500585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.500585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.419408 (E_RNA) where: Base-Base interactions energy: -516.165 where: short stacking energy: -216.637 Base-Backbone interact. energy: -0.840 local terms energy: -232.413788 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -712.606030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.084571 (E_RNA) where: Base-Base interactions energy: -481.903 where: short stacking energy: -195.832 Base-Backbone interact. energy: -0.927 local terms energy: -239.254505 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -608.347839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332171 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -180.695 Base-Backbone interact. energy: -1.169 local terms energy: -185.020171 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -621.432815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.432815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.578152 (E_RNA) where: Base-Base interactions energy: -464.056 where: short stacking energy: -165.649 Base-Backbone interact. energy: -1.030 local terms energy: -158.492206 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -857.199224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.199224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.280625 (E_RNA) where: Base-Base interactions energy: -606.549 where: short stacking energy: -227.120 Base-Backbone interact. energy: 0.278 local terms energy: -258.009125 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -863.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.943843 (E_RNA) where: Base-Base interactions energy: -609.517 where: short stacking energy: -237.531 Base-Backbone interact. energy: -0.133 local terms energy: -260.294184 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -791.318296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.318296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.298752 (E_RNA) where: Base-Base interactions energy: -545.756 where: short stacking energy: -227.314 Base-Backbone interact. energy: 0.222 local terms energy: -248.764899 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 2.980 (S_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: 477 Temperature: 1.050000 Total energy: -805.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.823264 (E_RNA) where: Base-Base interactions energy: -564.183 where: short stacking energy: -228.949 Base-Backbone interact. energy: -2.452 local terms energy: -242.187848 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -754.586376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.586376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.183337 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -219.328 Base-Backbone interact. energy: -2.627 local terms energy: -236.630619 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -760.301941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.301941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.098964 (E_RNA) where: Base-Base interactions energy: -553.689 where: short stacking energy: -216.991 Base-Backbone interact. energy: -1.665 local terms energy: -205.745557 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -733.044396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.044396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.695009 (E_RNA) where: Base-Base interactions energy: -522.496 where: short stacking energy: -201.820 Base-Backbone interact. energy: -1.087 local terms energy: -215.111818 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -707.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.555110 (E_RNA) where: Base-Base interactions energy: -500.100 where: short stacking energy: -203.437 Base-Backbone interact. energy: 2.525 local terms energy: -216.980339 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -629.795463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.795463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.059514 (E_RNA) where: Base-Base interactions energy: -460.340 where: short stacking energy: -184.448 Base-Backbone interact. energy: -1.071 local terms energy: -169.648883 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -618.270629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.270629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.852853 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -169.423 Base-Backbone interact. energy: 1.414 local terms energy: -179.642764 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -870.047944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.047944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.648962 (E_RNA) where: Base-Base interactions energy: -606.376 where: short stacking energy: -251.627 Base-Backbone interact. energy: 0.271 local terms energy: -268.543996 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -863.245744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.245744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.472627 (E_RNA) where: Base-Base interactions energy: -617.925 where: short stacking energy: -253.457 Base-Backbone interact. energy: -0.611 local terms energy: -250.937320 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -815.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.996641 (E_RNA) where: Base-Base interactions energy: -562.148 where: short stacking energy: -226.582 Base-Backbone interact. energy: -0.576 local terms energy: -255.271936 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -756.895681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.895681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.676471 (E_RNA) where: Base-Base interactions energy: -535.953 where: short stacking energy: -213.303 Base-Backbone interact. energy: -0.560 local terms energy: -223.162777 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -748.131698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.131698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.873838 (E_RNA) where: Base-Base interactions energy: -533.413 where: short stacking energy: -237.808 Base-Backbone interact. energy: -1.251 local terms energy: -214.209418 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -750.517418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.517418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.284082 (E_RNA) where: Base-Base interactions energy: -524.265 where: short stacking energy: -210.690 Base-Backbone interact. energy: -0.006 local terms energy: -230.013808 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -690.874302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.874302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.441156 (E_RNA) where: Base-Base interactions energy: -485.513 where: short stacking energy: -199.705 Base-Backbone interact. energy: 1.590 local terms energy: -211.517919 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -724.785569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.785569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.863979 (E_RNA) where: Base-Base interactions energy: -520.091 where: short stacking energy: -207.587 Base-Backbone interact. energy: -1.040 local terms energy: -209.733396 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -632.542096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.542096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.247484 (E_RNA) where: Base-Base interactions energy: -460.241 where: short stacking energy: -161.106 Base-Backbone interact. energy: -1.440 local terms energy: -174.566341 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -594.134382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591555 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -170.566 Base-Backbone interact. energy: -1.325 local terms energy: -171.005230 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -874.733042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.733042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.713887 (E_RNA) where: Base-Base interactions energy: -622.718 where: short stacking energy: -257.681 Base-Backbone interact. energy: -0.883 local terms energy: -258.112710 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -832.789728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.789728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.311101 (E_RNA) where: Base-Base interactions energy: -578.025 where: short stacking energy: -225.310 Base-Backbone interact. energy: 0.276 local terms energy: -258.562478 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -836.995222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.995222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.955287 (E_RNA) where: Base-Base interactions energy: -606.704 where: short stacking energy: -234.823 Base-Backbone interact. energy: -0.603 local terms energy: -235.648357 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 5.960 (S_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: 479 Temperature: 1.050000 Total energy: -758.939916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.939916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.449021 (E_RNA) where: Base-Base interactions energy: -528.675 where: short stacking energy: -218.893 Base-Backbone interact. energy: -2.958 local terms energy: -227.815850 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -755.066160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.066160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.815503 (E_RNA) where: Base-Base interactions energy: -535.829 where: short stacking energy: -222.645 Base-Backbone interact. energy: -1.487 local terms energy: -220.499843 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -747.787032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.787032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.550952 (E_RNA) where: Base-Base interactions energy: -537.055 where: short stacking energy: -210.962 Base-Backbone interact. energy: -0.845 local terms energy: -215.650265 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -663.705882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.705882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.545701 (E_RNA) where: Base-Base interactions energy: -459.045 where: short stacking energy: -176.868 Base-Backbone interact. energy: -2.836 local terms energy: -206.664279 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 4.840 (S_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: 479 Temperature: 1.250000 Total energy: -688.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.152140 (E_RNA) where: Base-Base interactions energy: -486.319 where: short stacking energy: -191.480 Base-Backbone interact. energy: -0.822 local terms energy: -207.010999 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. 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: -632.449486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.449486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.490682 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -191.488 Base-Backbone interact. energy: -0.308 local terms energy: -183.555724 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -598.377647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383046 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.050 local terms energy: -184.220939 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -866.554496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.554496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.191265 (E_RNA) where: Base-Base interactions energy: -613.921 where: short stacking energy: -244.785 Base-Backbone interact. energy: -1.721 local terms energy: -256.549581 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -829.317484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.317484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.684396 (E_RNA) where: Base-Base interactions energy: -572.706 where: short stacking energy: -238.299 Base-Backbone interact. energy: -0.169 local terms energy: -258.808812 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -845.611485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.611485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.619151 (E_RNA) where: Base-Base interactions energy: -604.036 where: short stacking energy: -249.870 Base-Backbone interact. energy: -0.730 local terms energy: -247.853367 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 7.008 (S_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: 480 Temperature: 1.050000 Total energy: -773.251726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.251726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.160390 (E_RNA) where: Base-Base interactions energy: -523.665 where: short stacking energy: -208.433 Base-Backbone interact. energy: -1.983 local terms energy: -248.512047 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -742.166657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.166657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.497361 (E_RNA) where: Base-Base interactions energy: -515.319 where: short stacking energy: -212.429 Base-Backbone interact. energy: -1.349 local terms energy: -228.829809 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -738.171478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.171478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.788300 (E_RNA) where: Base-Base interactions energy: -523.519 where: short stacking energy: -208.737 Base-Backbone interact. energy: -1.141 local terms energy: -215.128790 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -741.605760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.605760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.256258 (E_RNA) where: Base-Base interactions energy: -515.929 where: short stacking energy: -209.299 Base-Backbone interact. energy: -0.508 local terms energy: -229.819425 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -671.202674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.202674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.785277 (E_RNA) where: Base-Base interactions energy: -474.218 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.201 local terms energy: -201.366489 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -642.626897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.626897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.001187 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -166.808 Base-Backbone interact. energy: -2.032 local terms energy: -200.625312 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -544.843691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.843691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.793411 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -144.822 Base-Backbone interact. energy: -1.659 local terms energy: -158.243294 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -877.753975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.753975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.974549 (E_RNA) where: Base-Base interactions energy: -626.090 where: short stacking energy: -253.266 Base-Backbone interact. energy: -0.623 local terms energy: -257.260908 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -852.968244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.968244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.288454 (E_RNA) where: Base-Base interactions energy: -607.462 where: short stacking energy: -252.277 Base-Backbone interact. energy: 0.341 local terms energy: -252.167697 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -824.577451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.577451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.876961 (E_RNA) where: Base-Base interactions energy: -578.381 where: short stacking energy: -244.569 Base-Backbone interact. energy: -1.509 local terms energy: -248.987189 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -768.693248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.693248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.223832 (E_RNA) where: Base-Base interactions energy: -520.517 where: short stacking energy: -229.587 Base-Backbone interact. energy: -1.402 local terms energy: -249.304697 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -766.968568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.968568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.107362 (E_RNA) where: Base-Base interactions energy: -542.700 where: short stacking energy: -210.116 Base-Backbone interact. energy: 2.386 local terms energy: -227.793256 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -772.120849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.120849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.379379 (E_RNA) where: Base-Base interactions energy: -546.100 where: short stacking energy: -224.246 Base-Backbone interact. energy: -1.324 local terms energy: -229.954716 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -674.487263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.782070 (E_RNA) where: Base-Base interactions energy: -465.715 where: short stacking energy: -197.073 Base-Backbone interact. energy: -0.452 local terms energy: -212.615000 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -693.237126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.237126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.507111 (E_RNA) where: Base-Base interactions energy: -476.818 where: short stacking energy: -198.194 Base-Backbone interact. energy: -1.316 local terms energy: -220.373136 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -643.210502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.210502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.560804 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.350 local terms energy: -210.217559 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -593.781253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408211 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.793 local terms energy: -185.013472 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -867.507697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.447225 (E_RNA) where: Base-Base interactions energy: -611.720 where: short stacking energy: -244.981 Base-Backbone interact. energy: 0.372 local terms energy: -262.099230 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -865.744016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.744016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.309004 (E_RNA) where: Base-Base interactions energy: -607.454 where: short stacking energy: -232.318 Base-Backbone interact. energy: -0.082 local terms energy: -264.772656 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -814.083743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.083743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.564296 (E_RNA) where: Base-Base interactions energy: -557.103 where: short stacking energy: -233.518 Base-Backbone interact. energy: 1.457 local terms energy: -260.917923 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -781.602350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.602350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.064224 (E_RNA) where: Base-Base interactions energy: -544.618 where: short stacking energy: -234.588 Base-Backbone interact. energy: 0.297 local terms energy: -239.742968 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -801.129108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.129108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.344188 (E_RNA) where: Base-Base interactions energy: -554.768 where: short stacking energy: -218.250 Base-Backbone interact. energy: -1.523 local terms energy: -250.053476 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -734.759372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.759372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.594844 (E_RNA) where: Base-Base interactions energy: -526.364 where: short stacking energy: -195.328 Base-Backbone interact. energy: -0.659 local terms energy: -208.572091 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -724.855737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.855737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.125465 (E_RNA) where: Base-Base interactions energy: -502.249 where: short stacking energy: -206.232 Base-Backbone interact. energy: -2.348 local terms energy: -226.528121 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -660.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.320430 (E_RNA) where: Base-Base interactions energy: -458.854 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.979 local terms energy: -206.487337 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. 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: -648.694683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.882278 (E_RNA) where: Base-Base interactions energy: -459.565 where: short stacking energy: -192.194 Base-Backbone interact. energy: -0.442 local terms energy: -189.875938 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -589.565305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440515 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -169.635 Base-Backbone interact. energy: -1.045 local terms energy: -174.484648 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -877.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.248460 (E_RNA) where: Base-Base interactions energy: -630.909 where: short stacking energy: -248.609 Base-Backbone interact. energy: -1.380 local terms energy: -250.959250 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -848.815773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.815773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.648269 (E_RNA) where: Base-Base interactions energy: -594.125 where: short stacking energy: -243.597 Base-Backbone interact. energy: -1.221 local terms energy: -261.302481 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -807.609751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.609751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.778631 (E_RNA) where: Base-Base interactions energy: -560.224 where: short stacking energy: -243.924 Base-Backbone interact. energy: -2.962 local terms energy: -248.592930 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 4.169 (S_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: 483 Temperature: 1.050000 Total energy: -805.363044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.363044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.556260 (E_RNA) where: Base-Base interactions energy: -569.821 where: short stacking energy: -217.418 Base-Backbone interact. energy: -1.355 local terms energy: -240.380440 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -770.013888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.013888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.163689 (E_RNA) where: Base-Base interactions energy: -536.473 where: short stacking energy: -213.083 Base-Backbone interact. energy: -0.456 local terms energy: -235.234758 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -718.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.405446 (E_RNA) where: Base-Base interactions energy: -505.217 where: short stacking energy: -191.221 Base-Backbone interact. energy: -1.011 local terms energy: -213.177558 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -718.577825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.577825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.718637 (E_RNA) where: Base-Base interactions energy: -492.479 where: short stacking energy: -202.521 Base-Backbone interact. energy: -3.646 local terms energy: -226.593756 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -647.031854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.031854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.954718 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -182.222 Base-Backbone interact. energy: -1.042 local terms energy: -200.133851 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -651.296040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.296040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.125580 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -180.486 Base-Backbone interact. energy: 0.437 local terms energy: -223.155068 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -605.346411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648640 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -171.611 Base-Backbone interact. energy: 0.445 local terms energy: -181.328466 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -869.463944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.463944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.240068 (E_RNA) where: Base-Base interactions energy: -602.946 where: short stacking energy: -239.738 Base-Backbone interact. energy: -1.158 local terms energy: -271.135213 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -850.844178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.844178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.309783 (E_RNA) where: Base-Base interactions energy: -605.510 where: short stacking energy: -239.605 Base-Backbone interact. energy: 1.593 local terms energy: -253.392459 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -830.363358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.363358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.147485 (E_RNA) where: Base-Base interactions energy: -598.593 where: short stacking energy: -227.559 Base-Backbone interact. energy: -3.010 local terms energy: -234.544161 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 5.784 (S_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: 484 Temperature: 1.050000 Total energy: -799.676778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.676778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.497758 (E_RNA) where: Base-Base interactions energy: -555.279 where: short stacking energy: -239.368 Base-Backbone interact. energy: -3.029 local terms energy: -244.189618 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 2.821 (S_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: 484 Temperature: 1.100000 Total energy: -737.442966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.442966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.525807 (E_RNA) where: Base-Base interactions energy: -529.729 where: short stacking energy: -202.632 Base-Backbone interact. energy: 0.965 local terms energy: -209.761362 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -730.891059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.891059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.473761 (E_RNA) where: Base-Base interactions energy: -517.575 where: short stacking energy: -225.018 Base-Backbone interact. energy: -1.454 local terms energy: -216.444349 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -718.717995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.717995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.748051 (E_RNA) where: Base-Base interactions energy: -501.022 where: short stacking energy: -211.623 Base-Backbone interact. energy: 0.003 local terms energy: -222.729427 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -638.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.826275 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -176.890 Base-Backbone interact. energy: -1.824 local terms energy: -192.124341 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -601.822591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559097 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -168.771 Base-Backbone interact. energy: 0.274 local terms energy: -197.175177 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -616.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.222560 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -158.059 Base-Backbone interact. energy: -3.029 local terms energy: -201.542385 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -860.618737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.618737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.796211 (E_RNA) where: Base-Base interactions energy: -597.840 where: short stacking energy: -246.565 Base-Backbone interact. energy: -0.777 local terms energy: -269.180097 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -852.084281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.084281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.705213 (E_RNA) where: Base-Base interactions energy: -595.564 where: short stacking energy: -222.998 Base-Backbone interact. energy: -0.844 local terms energy: -262.297120 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -68.783 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -842.679457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.679457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.714303 (E_RNA) where: Base-Base interactions energy: -577.230 where: short stacking energy: -237.583 Base-Backbone interact. energy: 0.573 local terms energy: -272.056844 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -71.735 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -751.598007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.598007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.508002 (E_RNA) where: Base-Base interactions energy: -531.870 where: short stacking energy: -209.570 Base-Backbone interact. energy: -0.277 local terms energy: -222.361390 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -789.440234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.440234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.378447 (E_RNA) where: Base-Base interactions energy: -547.466 where: short stacking energy: -236.049 Base-Backbone interact. energy: -1.358 local terms energy: -245.554642 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -71.236 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -773.857340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.857340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.780853 (E_RNA) where: Base-Base interactions energy: -528.622 where: short stacking energy: -225.045 Base-Backbone interact. energy: -1.227 local terms energy: -247.931983 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -692.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.909731 (E_RNA) where: Base-Base interactions energy: -484.269 where: short stacking energy: -197.458 Base-Backbone interact. energy: 0.207 local terms energy: -210.847505 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -655.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.773512 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -195.647 Base-Backbone interact. energy: -1.636 local terms energy: -206.715204 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -636.269801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.269801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.678719 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -174.464 Base-Backbone interact. energy: -1.105 local terms energy: -188.364169 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -634.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.933946 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -170.426 Base-Backbone interact. energy: -1.621 local terms energy: -189.647217 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -867.862567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.862567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.943820 (E_RNA) where: Base-Base interactions energy: -610.584 where: short stacking energy: -227.869 Base-Backbone interact. energy: 1.905 local terms energy: -266.264675 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -838.483887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.483887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.922752 (E_RNA) where: Base-Base interactions energy: -596.155 where: short stacking energy: -222.282 Base-Backbone interact. energy: -0.990 local terms energy: -247.777682 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -846.665864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.665864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.317266 (E_RNA) where: Base-Base interactions energy: -592.841 where: short stacking energy: -233.697 Base-Backbone interact. energy: -3.695 local terms energy: -255.781685 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -783.418158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.418158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.111424 (E_RNA) where: Base-Base interactions energy: -563.239 where: short stacking energy: -218.960 Base-Backbone interact. energy: 4.458 local terms energy: -225.330237 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -781.076906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.076906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.216789 (E_RNA) where: Base-Base interactions energy: -557.638 where: short stacking energy: -239.380 Base-Backbone interact. energy: -1.268 local terms energy: -227.310175 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -745.713829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.713829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.490661 (E_RNA) where: Base-Base interactions energy: -528.360 where: short stacking energy: -218.663 Base-Backbone interact. energy: 2.186 local terms energy: -225.316972 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 5.777 (S_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: 486 Temperature: 1.200000 Total energy: -726.135368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.135368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.135827 (E_RNA) where: Base-Base interactions energy: -519.034 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.904 local terms energy: -209.198104 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 3.000 (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: 486 Temperature: 1.250000 Total energy: -661.880053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.880053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.945912 (E_RNA) where: Base-Base interactions energy: -465.027 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.198 local terms energy: -199.721141 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -620.187426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.187426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.933187 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -177.318 Base-Backbone interact. energy: -1.977 local terms energy: -195.105660 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -604.062104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011525 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -179.133 Base-Backbone interact. energy: -1.069 local terms energy: -161.503856 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -879.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.656275 (E_RNA) where: Base-Base interactions energy: -628.915 where: short stacking energy: -242.410 Base-Backbone interact. energy: -1.423 local terms energy: -255.318744 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -854.966357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.966357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.137238 (E_RNA) where: Base-Base interactions energy: -596.428 where: short stacking energy: -245.778 Base-Backbone interact. energy: -1.353 local terms energy: -262.356270 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -838.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.461871 (E_RNA) where: Base-Base interactions energy: -596.063 where: short stacking energy: -243.624 Base-Backbone interact. energy: -0.659 local terms energy: -248.740130 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: 6.841 (S_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: 487 Temperature: 1.050000 Total energy: -782.675913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.675913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.473114 (E_RNA) where: Base-Base interactions energy: -557.646 where: short stacking energy: -233.582 Base-Backbone interact. energy: -0.337 local terms energy: -225.489930 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -757.668241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.668241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.875182 (E_RNA) where: Base-Base interactions energy: -543.219 where: short stacking energy: -211.123 Base-Backbone interact. energy: 1.325 local terms energy: -220.980849 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -760.005930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.005930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.822764 (E_RNA) where: Base-Base interactions energy: -529.887 where: short stacking energy: -218.188 Base-Backbone interact. energy: -1.522 local terms energy: -234.413412 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -715.591826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.591826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.486067 (E_RNA) where: Base-Base interactions energy: -509.638 where: short stacking energy: -198.161 Base-Backbone interact. energy: -1.040 local terms energy: -206.807856 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -664.054439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.054439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.843696 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.409 local terms energy: -218.977290 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -648.224997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.224997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.522615 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -182.973 Base-Backbone interact. energy: -0.490 local terms energy: -207.910932 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -598.284132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394142 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -167.305 Base-Backbone interact. energy: -3.160 local terms energy: -179.728499 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -886.795807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.795807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.218000 (E_RNA) where: Base-Base interactions energy: -620.927 where: short stacking energy: -255.909 Base-Backbone interact. energy: -1.727 local terms energy: -270.564764 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -852.554994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.554994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.556224 (E_RNA) where: Base-Base interactions energy: -600.291 where: short stacking energy: -240.300 Base-Backbone interact. energy: 4.300 local terms energy: -262.564878 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -838.759254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.759254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.965896 (E_RNA) where: Base-Base interactions energy: -591.268 where: short stacking energy: -224.890 Base-Backbone interact. energy: 1.343 local terms energy: -257.040684 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -67.989 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -793.608312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.608312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.176882 (E_RNA) where: Base-Base interactions energy: -551.661 where: short stacking energy: -229.976 Base-Backbone interact. energy: -0.686 local terms energy: -241.829726 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -773.468669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.468669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.384710 (E_RNA) where: Base-Base interactions energy: -559.294 where: short stacking energy: -233.583 Base-Backbone interact. energy: -1.276 local terms energy: -217.814246 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -726.141951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.141951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.260722 (E_RNA) where: Base-Base interactions energy: -492.082 where: short stacking energy: -213.947 Base-Backbone interact. energy: -1.273 local terms energy: -236.905804 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -722.182187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.182187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.459490 (E_RNA) where: Base-Base interactions energy: -484.027 where: short stacking energy: -204.847 Base-Backbone interact. energy: -2.403 local terms energy: -239.028669 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -659.717884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.717884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.584539 (E_RNA) where: Base-Base interactions energy: -461.106 where: short stacking energy: -191.360 Base-Backbone interact. energy: 0.072 local terms energy: -200.551020 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -642.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.032104 (E_RNA) where: Base-Base interactions energy: -456.301 where: short stacking energy: -188.680 Base-Backbone interact. energy: -0.321 local terms energy: -186.410846 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -606.748107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813730 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.552 local terms energy: -202.805100 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -870.399933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.399933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.223862 (E_RNA) where: Base-Base interactions energy: -614.170 where: short stacking energy: -239.986 Base-Backbone interact. energy: -1.333 local terms energy: -261.721491 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -838.916230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.916230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.260345 (E_RNA) where: Base-Base interactions energy: -594.689 where: short stacking energy: -232.151 Base-Backbone interact. energy: -0.027 local terms energy: -250.544041 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -71.986 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -839.622119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.622119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.549030 (E_RNA) where: Base-Base interactions energy: -589.267 where: short stacking energy: -236.773 Base-Backbone interact. energy: 1.019 local terms energy: -256.300496 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -777.787333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.787333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.355952 (E_RNA) where: Base-Base interactions energy: -549.815 where: short stacking energy: -222.781 Base-Backbone interact. energy: 0.206 local terms energy: -232.746687 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -750.574932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.574932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.942375 (E_RNA) where: Base-Base interactions energy: -525.978 where: short stacking energy: -208.564 Base-Backbone interact. energy: -0.463 local terms energy: -224.501313 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -750.835299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.064228 (E_RNA) where: Base-Base interactions energy: -529.334 where: short stacking energy: -212.848 Base-Backbone interact. energy: -1.364 local terms energy: -223.366328 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -696.188700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.568114 (E_RNA) where: Base-Base interactions energy: -488.322 where: short stacking energy: -205.839 Base-Backbone interact. energy: -1.614 local terms energy: -208.632241 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -682.465232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.465232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.176052 (E_RNA) where: Base-Base interactions energy: -459.631 where: short stacking energy: -194.413 Base-Backbone interact. energy: -0.935 local terms energy: -222.610481 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -634.405289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.405289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.784217 (E_RNA) where: Base-Base interactions energy: -448.366 where: short stacking energy: -185.592 Base-Backbone interact. energy: -0.649 local terms energy: -188.768870 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -592.758261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911988 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.828 local terms energy: -183.398713 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -876.370568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.370568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.424921 (E_RNA) where: Base-Base interactions energy: -619.662 where: short stacking energy: -238.078 Base-Backbone interact. energy: -3.348 local terms energy: -258.415060 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -858.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.356163 (E_RNA) where: Base-Base interactions energy: -597.658 where: short stacking energy: -236.489 Base-Backbone interact. energy: 0.261 local terms energy: -266.958802 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -816.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.920987 (E_RNA) where: Base-Base interactions energy: -576.141 where: short stacking energy: -246.292 Base-Backbone interact. energy: 4.866 local terms energy: -250.646236 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -835.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.533867 (E_RNA) where: Base-Base interactions energy: -585.308 where: short stacking energy: -231.295 Base-Backbone interact. energy: -2.093 local terms energy: -254.132637 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -763.775828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.775828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.994423 (E_RNA) where: Base-Base interactions energy: -539.564 where: short stacking energy: -218.057 Base-Backbone interact. energy: -0.885 local terms energy: -226.545624 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -733.172224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.172224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.950399 (E_RNA) where: Base-Base interactions energy: -517.339 where: short stacking energy: -197.502 Base-Backbone interact. energy: 3.442 local terms energy: -220.053186 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -709.378050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.425077 (E_RNA) where: Base-Base interactions energy: -500.428 where: short stacking energy: -203.426 Base-Backbone interact. energy: -1.040 local terms energy: -210.957861 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -652.002734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.002734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.913865 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -174.843 Base-Backbone interact. energy: -1.117 local terms energy: -209.061547 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -613.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.954951 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -168.756 Base-Backbone interact. energy: -2.186 local terms energy: -195.754798 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -608.677049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.250655 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -170.087 Base-Backbone interact. energy: -1.155 local terms energy: -185.659994 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -852.395940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.395940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.434095 (E_RNA) where: Base-Base interactions energy: -598.463 where: short stacking energy: -254.558 Base-Backbone interact. energy: -0.498 local terms energy: -258.473214 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -849.978774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.978774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.042612 (E_RNA) where: Base-Base interactions energy: -597.882 where: short stacking energy: -239.789 Base-Backbone interact. energy: 0.014 local terms energy: -258.173925 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -818.903189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.903189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.496941 (E_RNA) where: Base-Base interactions energy: -567.712 where: short stacking energy: -237.095 Base-Backbone interact. energy: 2.166 local terms energy: -258.951080 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -814.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.773241 (E_RNA) where: Base-Base interactions energy: -576.770 where: short stacking energy: -238.649 Base-Backbone interact. energy: -5.675 local terms energy: -238.328074 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -774.605552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.605552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.181438 (E_RNA) where: Base-Base interactions energy: -539.953 where: short stacking energy: -209.846 Base-Backbone interact. energy: -1.467 local terms energy: -235.760815 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -732.458999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.458999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.808004 (E_RNA) where: Base-Base interactions energy: -510.069 where: short stacking energy: -209.963 Base-Backbone interact. energy: -2.982 local terms energy: -222.756941 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -723.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.959108 (E_RNA) where: Base-Base interactions energy: -508.256 where: short stacking energy: -213.451 Base-Backbone interact. energy: -3.489 local terms energy: -215.214549 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -653.278746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.278746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.381124 (E_RNA) where: Base-Base interactions energy: -459.996 where: short stacking energy: -171.781 Base-Backbone interact. energy: 1.616 local terms energy: -196.001073 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -613.707582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.630282 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -156.430 Base-Backbone interact. energy: 1.393 local terms energy: -188.264991 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -592.764817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117047 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -164.450 Base-Backbone interact. energy: 0.008 local terms energy: -171.909934 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -867.475096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.061710 (E_RNA) where: Base-Base interactions energy: -600.263 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.833 local terms energy: -272.965078 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -829.323295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.323295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.653907 (E_RNA) where: Base-Base interactions energy: -580.551 where: short stacking energy: -245.194 Base-Backbone interact. energy: -1.131 local terms energy: -253.971511 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -810.999955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.999955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.330735 (E_RNA) where: Base-Base interactions energy: -571.321 where: short stacking energy: -253.663 Base-Backbone interact. energy: -2.951 local terms energy: -243.058926 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -801.140834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.140834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.576666 (E_RNA) where: Base-Base interactions energy: -575.003 where: short stacking energy: -231.264 Base-Backbone interact. energy: 3.287 local terms energy: -233.859977 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -774.344315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.344315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.826128 (E_RNA) where: Base-Base interactions energy: -538.860 where: short stacking energy: -223.281 Base-Backbone interact. energy: -0.567 local terms energy: -238.398813 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -722.179912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.179912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.845099 (E_RNA) where: Base-Base interactions energy: -503.519 where: short stacking energy: -195.784 Base-Backbone interact. energy: -1.609 local terms energy: -219.716727 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -727.511496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.511496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.652768 (E_RNA) where: Base-Base interactions energy: -521.404 where: short stacking energy: -205.195 Base-Backbone interact. energy: -0.463 local terms energy: -206.785951 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -658.056402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.056402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720754 (E_RNA) where: Base-Base interactions energy: -453.856 where: short stacking energy: -180.498 Base-Backbone interact. energy: -2.419 local terms energy: -202.445830 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -631.151365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.151365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.445546 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -176.709 Base-Backbone interact. energy: -1.638 local terms energy: -190.313540 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -592.128755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211714 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -164.183 Base-Backbone interact. energy: -1.316 local terms energy: -185.317411 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -886.539286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.539286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.785329 (E_RNA) where: Base-Base interactions energy: -626.554 where: short stacking energy: -246.378 Base-Backbone interact. energy: 0.232 local terms energy: -267.463576 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -828.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.905617 (E_RNA) where: Base-Base interactions energy: -584.361 where: short stacking energy: -248.892 Base-Backbone interact. energy: -0.610 local terms energy: -247.934654 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -847.063627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.063627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.783824 (E_RNA) where: Base-Base interactions energy: -588.743 where: short stacking energy: -238.403 Base-Backbone interact. energy: -0.952 local terms energy: -263.088311 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -811.245468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.245468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.174223 (E_RNA) where: Base-Base interactions energy: -565.947 where: short stacking energy: -227.584 Base-Backbone interact. energy: -0.108 local terms energy: -250.119504 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -739.737321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.737321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.112279 (E_RNA) where: Base-Base interactions energy: -513.037 where: short stacking energy: -206.244 Base-Backbone interact. energy: 0.319 local terms energy: -229.393556 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -739.319142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.319142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.105255 (E_RNA) where: Base-Base interactions energy: -518.623 where: short stacking energy: -203.633 Base-Backbone interact. energy: -1.908 local terms energy: -219.573655 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -737.752506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.752506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.282381 (E_RNA) where: Base-Base interactions energy: -530.597 where: short stacking energy: -206.223 Base-Backbone interact. energy: -0.964 local terms energy: -208.721627 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -659.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.812394 (E_RNA) where: Base-Base interactions energy: -463.330 where: short stacking energy: -191.809 Base-Backbone interact. energy: -1.065 local terms energy: -196.417363 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -614.107343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464640 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.573 local terms energy: -189.841589 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -594.345026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.219633 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -171.370 Base-Backbone interact. energy: 3.746 local terms energy: -187.101666 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -877.678957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.712819 (E_RNA) where: Base-Base interactions energy: -620.497 where: short stacking energy: -246.952 Base-Backbone interact. energy: -1.365 local terms energy: -262.851334 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -834.084378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.084378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.773568 (E_RNA) where: Base-Base interactions energy: -589.288 where: short stacking energy: -238.172 Base-Backbone interact. energy: -0.179 local terms energy: -249.305718 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -842.741155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.741155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.525345 (E_RNA) where: Base-Base interactions energy: -598.458 where: short stacking energy: -236.028 Base-Backbone interact. energy: -1.579 local terms energy: -248.488899 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 5.784 (S_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: 494 Temperature: 1.050000 Total energy: -803.604318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.604318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.122817 (E_RNA) where: Base-Base interactions energy: -569.387 where: short stacking energy: -230.532 Base-Backbone interact. energy: -0.182 local terms energy: -239.553509 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -761.385344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.385344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.288277 (E_RNA) where: Base-Base interactions energy: -524.365 where: short stacking energy: -201.874 Base-Backbone interact. energy: -0.950 local terms energy: -236.973339 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -737.271677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.271677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.883869 (E_RNA) where: Base-Base interactions energy: -515.432 where: short stacking energy: -215.581 Base-Backbone interact. energy: -1.678 local terms energy: -223.773517 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -709.507174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.507174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.703279 (E_RNA) where: Base-Base interactions energy: -515.035 where: short stacking energy: -215.625 Base-Backbone interact. energy: 0.076 local terms energy: -197.744554 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -679.970637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.578145 (E_RNA) where: Base-Base interactions energy: -477.699 where: short stacking energy: -213.978 Base-Backbone interact. energy: -0.003 local terms energy: -203.875887 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -625.640037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.640037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555951 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -177.862 Base-Backbone interact. energy: 0.099 local terms energy: -194.647420 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -577.425825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563374 (E_RNA) where: Base-Base interactions energy: -402.885 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.675 local terms energy: -180.003280 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -874.745840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.745840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.641335 (E_RNA) where: Base-Base interactions energy: -620.249 where: short stacking energy: -242.852 Base-Backbone interact. energy: 1.769 local terms energy: -263.161582 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -856.911785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.911785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.597193 (E_RNA) where: Base-Base interactions energy: -619.824 where: short stacking energy: -238.545 Base-Backbone interact. energy: 0.688 local terms energy: -243.460543 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -838.892785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.892785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.357433 (E_RNA) where: Base-Base interactions energy: -591.223 where: short stacking energy: -254.022 Base-Backbone interact. energy: -0.363 local terms energy: -252.771266 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -795.526358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.526358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.117264 (E_RNA) where: Base-Base interactions energy: -560.162 where: short stacking energy: -218.295 Base-Backbone interact. energy: -1.076 local terms energy: -238.879319 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -762.272677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.272677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.989480 (E_RNA) where: Base-Base interactions energy: -544.809 where: short stacking energy: -219.811 Base-Backbone interact. energy: -1.475 local terms energy: -218.706282 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -717.152561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.152561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.465269 (E_RNA) where: Base-Base interactions energy: -501.846 where: short stacking energy: -203.503 Base-Backbone interact. energy: -1.935 local terms energy: -216.684338 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 3.313 (S_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: 495 Temperature: 1.200000 Total energy: -721.394227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.394227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.223538 (E_RNA) where: Base-Base interactions energy: -510.297 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.971 local terms energy: -212.955465 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -674.602113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.602113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.891735 (E_RNA) where: Base-Base interactions energy: -453.242 where: short stacking energy: -178.035 Base-Backbone interact. energy: 0.875 local terms energy: -222.525098 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -608.766136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.260407 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -172.871 Base-Backbone interact. energy: -2.679 local terms energy: -190.646052 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -566.648503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220894 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -141.993 Base-Backbone interact. energy: -1.582 local terms energy: -184.903420 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -886.952562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.952562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.916818 (E_RNA) where: Base-Base interactions energy: -629.372 where: short stacking energy: -241.363 Base-Backbone interact. energy: -1.608 local terms energy: -261.936753 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: 5.964 (S_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: 496 Temperature: 0.950000 Total energy: -852.889958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.889958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.210200 (E_RNA) where: Base-Base interactions energy: -609.198 where: short stacking energy: -235.272 Base-Backbone interact. energy: 1.329 local terms energy: -250.340299 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -819.899997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.899997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.497591 (E_RNA) where: Base-Base interactions energy: -563.540 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.977 local terms energy: -260.981295 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -823.876601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.876601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.144246 (E_RNA) where: Base-Base interactions energy: -588.140 where: short stacking energy: -238.097 Base-Backbone interact. energy: -2.243 local terms energy: -238.761851 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -762.077938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.077938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.784414 (E_RNA) where: Base-Base interactions energy: -537.021 where: short stacking energy: -212.027 Base-Backbone interact. energy: -0.473 local terms energy: -225.289850 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -747.992335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.992335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.017362 (E_RNA) where: Base-Base interactions energy: -531.011 where: short stacking energy: -204.469 Base-Backbone interact. energy: 0.705 local terms energy: -221.711941 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 4.025 (S_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: 496 Temperature: 1.200000 Total energy: -704.624686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.624686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.219413 (E_RNA) where: Base-Base interactions energy: -481.020 where: short stacking energy: -198.999 Base-Backbone interact. energy: -1.414 local terms energy: -224.785142 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -644.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.105814 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -183.871 Base-Backbone interact. energy: 0.182 local terms energy: -204.239659 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -623.334696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.334696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.579797 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.375 local terms energy: -200.841044 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -583.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544858 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -159.388 Base-Backbone interact. energy: 1.359 local terms energy: -195.406582 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -877.356289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.356289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.299982 (E_RNA) where: Base-Base interactions energy: -626.241 where: short stacking energy: -243.783 Base-Backbone interact. energy: -1.067 local terms energy: -255.992204 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: 5.944 (S_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: 497 Temperature: 0.950000 Total energy: -859.913376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.913376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.498163 (E_RNA) where: Base-Base interactions energy: -612.772 where: short stacking energy: -226.650 Base-Backbone interact. energy: -1.518 local terms energy: -252.207848 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: 6.585 (S_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: 497 Temperature: 1.000000 Total energy: -829.899669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.899669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.164187 (E_RNA) where: Base-Base interactions energy: -588.101 where: short stacking energy: -238.872 Base-Backbone interact. energy: -1.796 local terms energy: -245.267624 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -795.847797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.847797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.504361 (E_RNA) where: Base-Base interactions energy: -563.235 where: short stacking energy: -247.987 Base-Backbone interact. energy: -0.887 local terms energy: -237.381985 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -71.351 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -772.270835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.270835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.364786 (E_RNA) where: Base-Base interactions energy: -535.342 where: short stacking energy: -208.765 Base-Backbone interact. energy: -0.960 local terms energy: -237.062892 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -753.718476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.718476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.942663 (E_RNA) where: Base-Base interactions energy: -522.631 where: short stacking energy: -215.591 Base-Backbone interact. energy: -1.140 local terms energy: -233.171570 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -717.988617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.988617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.552716 (E_RNA) where: Base-Base interactions energy: -502.994 where: short stacking energy: -197.894 Base-Backbone interact. energy: 1.502 local terms energy: -219.060766 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -644.855080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.855080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.604996 (E_RNA) where: Base-Base interactions energy: -447.432 where: short stacking energy: -186.076 Base-Backbone interact. energy: -0.765 local terms energy: -197.408428 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -641.158680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.158680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.556356 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.715 local terms energy: -200.426702 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -591.591644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449821 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -156.991 Base-Backbone interact. energy: 0.968 local terms energy: -182.391391 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -876.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.238723 (E_RNA) where: Base-Base interactions energy: -627.487 where: short stacking energy: -244.619 Base-Backbone interact. energy: -2.028 local terms energy: -253.723690 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -864.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.079686 (E_RNA) where: Base-Base interactions energy: -615.709 where: short stacking energy: -243.919 Base-Backbone interact. energy: -0.934 local terms energy: -253.436997 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -846.722000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.722000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.425140 (E_RNA) where: Base-Base interactions energy: -586.186 where: short stacking energy: -218.636 Base-Backbone interact. energy: 2.088 local terms energy: -268.326413 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -786.640451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.640451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.056184 (E_RNA) where: Base-Base interactions energy: -552.785 where: short stacking energy: -229.863 Base-Backbone interact. energy: -0.848 local terms energy: -238.422276 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -753.744811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.744811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.914933 (E_RNA) where: Base-Base interactions energy: -535.050 where: short stacking energy: -210.029 Base-Backbone interact. energy: -0.793 local terms energy: -218.071224 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -733.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.456474 (E_RNA) where: Base-Base interactions energy: -518.626 where: short stacking energy: -206.746 Base-Backbone interact. energy: -0.964 local terms energy: -216.866198 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -713.543328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.543328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.699456 (E_RNA) where: Base-Base interactions energy: -509.252 where: short stacking energy: -203.816 Base-Backbone interact. energy: 0.199 local terms energy: -209.646717 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -683.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.184261 (E_RNA) where: Base-Base interactions energy: -463.788 where: short stacking energy: -202.765 Base-Backbone interact. energy: 0.907 local terms energy: -222.303181 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -652.807879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.807879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.326070 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -167.483 Base-Backbone interact. energy: -1.026 local terms energy: -204.228404 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -595.972001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362563 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -178.826 Base-Backbone interact. energy: -1.560 local terms energy: -179.539091 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -863.541607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.541607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.404859 (E_RNA) where: Base-Base interactions energy: -613.691 where: short stacking energy: -235.239 Base-Backbone interact. energy: -3.961 local terms energy: -251.753207 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -872.142255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.142255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.628428 (E_RNA) where: Base-Base interactions energy: -609.632 where: short stacking energy: -245.859 Base-Backbone interact. energy: -0.447 local terms energy: -267.548589 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -816.480393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.480393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.465453 (E_RNA) where: Base-Base interactions energy: -575.165 where: short stacking energy: -243.606 Base-Backbone interact. energy: -1.420 local terms energy: -244.880816 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 4.985 (S_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: 499 Temperature: 1.050000 Total energy: -792.577153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.577153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.316541 (E_RNA) where: Base-Base interactions energy: -565.435 where: short stacking energy: -238.660 Base-Backbone interact. energy: -1.748 local terms energy: -231.133757 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -754.904077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.904077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.377754 (E_RNA) where: Base-Base interactions energy: -534.176 where: short stacking energy: -219.941 Base-Backbone interact. energy: -1.346 local terms energy: -219.855922 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -755.036715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.036715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.721109 (E_RNA) where: Base-Base interactions energy: -527.155 where: short stacking energy: -221.342 Base-Backbone interact. energy: -1.576 local terms energy: -230.990318 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -717.008614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.008614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.461816 (E_RNA) where: Base-Base interactions energy: -509.307 where: short stacking energy: -196.041 Base-Backbone interact. energy: -1.047 local terms energy: -209.107584 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -658.505397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.505397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.326353 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -189.187 Base-Backbone interact. energy: -0.269 local terms energy: -213.964260 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -623.603495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.603495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.850936 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -164.032 Base-Backbone interact. energy: -1.530 local terms energy: -204.241869 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -588.825865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270846 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -158.704 Base-Backbone interact. energy: -1.497 local terms energy: -187.662755 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -887.270197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.270197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.337057 (E_RNA) where: Base-Base interactions energy: -631.267 where: short stacking energy: -260.509 Base-Backbone interact. energy: -1.185 local terms energy: -261.885421 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -834.251876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.251876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.118209 (E_RNA) where: Base-Base interactions energy: -602.508 where: short stacking energy: -237.871 Base-Backbone interact. energy: -1.538 local terms energy: -236.072132 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -833.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.087901 (E_RNA) where: Base-Base interactions energy: -584.882 where: short stacking energy: -222.685 Base-Backbone interact. energy: -0.059 local terms energy: -254.146828 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 5.841 (S_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: 500 Temperature: 1.050000 Total energy: -794.004557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.004557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.920739 (E_RNA) where: Base-Base interactions energy: -557.814 where: short stacking energy: -235.660 Base-Backbone interact. energy: -1.229 local terms energy: -238.878108 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -741.829753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.829753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.958734 (E_RNA) where: Base-Base interactions energy: -531.698 where: short stacking energy: -225.334 Base-Backbone interact. energy: -1.706 local terms energy: -209.554591 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -742.139460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.139460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.945424 (E_RNA) where: Base-Base interactions energy: -525.250 where: short stacking energy: -205.498 Base-Backbone interact. energy: -0.741 local terms energy: -218.954271 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -707.854019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.854019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.986319 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -203.445 Base-Backbone interact. energy: -1.945 local terms energy: -218.430736 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -695.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.779354 (E_RNA) where: Base-Base interactions energy: -509.963 where: short stacking energy: -187.280 Base-Backbone interact. energy: 0.515 local terms energy: -190.330626 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -641.718655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.718655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.972922 (E_RNA) where: Base-Base interactions energy: -460.597 where: short stacking energy: -182.507 Base-Backbone interact. energy: 0.766 local terms energy: -185.141547 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -591.268985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975822 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -164.862 Base-Backbone interact. energy: -1.253 local terms energy: -174.921340 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -897.892533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.892533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.924947 (E_RNA) where: Base-Base interactions energy: -634.792 where: short stacking energy: -255.420 Base-Backbone interact. energy: 2.112 local terms energy: -271.244679 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -856.775882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.775882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.635193 (E_RNA) where: Base-Base interactions energy: -616.144 where: short stacking energy: -250.724 Base-Backbone interact. energy: -1.064 local terms energy: -245.427165 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -71.743 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -833.496334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.496334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.281723 (E_RNA) where: Base-Base interactions energy: -595.198 where: short stacking energy: -233.992 Base-Backbone interact. energy: 4.215 local terms energy: -248.299046 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -798.712831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.712831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.517674 (E_RNA) where: Base-Base interactions energy: -567.515 where: short stacking energy: -232.542 Base-Backbone interact. energy: -2.606 local terms energy: -233.395824 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 4.805 (S_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: 501 Temperature: 1.100000 Total energy: -729.274507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.274507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.827074 (E_RNA) where: Base-Base interactions energy: -517.548 where: short stacking energy: -219.061 Base-Backbone interact. energy: -1.616 local terms energy: -211.663392 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -722.632713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.632713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.047772 (E_RNA) where: Base-Base interactions energy: -513.973 where: short stacking energy: -209.988 Base-Backbone interact. energy: -0.877 local terms energy: -211.198292 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -725.950569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.950569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.265252 (E_RNA) where: Base-Base interactions energy: -504.892 where: short stacking energy: -210.508 Base-Backbone interact. energy: -1.688 local terms energy: -222.685453 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -683.367487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.367487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.948569 (E_RNA) where: Base-Base interactions energy: -498.283 where: short stacking energy: -207.242 Base-Backbone interact. energy: -0.754 local terms energy: -187.912226 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -616.879305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864742 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -172.985 Base-Backbone interact. energy: 0.908 local terms energy: -201.324668 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -613.810319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300027 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -171.653 Base-Backbone interact. energy: 1.789 local terms energy: -198.768145 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 34633669 moves confirmed later: 37615690 all moves confirmed: 72249359 percent of confirmed moves: 9.031170 current total energy: -805.167214 recalc. total energy: -805.167214 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 37158542 moves confirmed later: 40896757 all moves confirmed: 78055299 percent of confirmed moves: 9.756912 current total energy: -779.117333 recalc. total energy: -779.117333 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33740530 moves confirmed later: 36384268 all moves confirmed: 70124798 percent of confirmed moves: 8.765600 current total energy: -792.074230 recalc. total energy: -792.074230 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 37160429 moves confirmed later: 41120495 all moves confirmed: 78280924 percent of confirmed moves: 9.785115 current total energy: -752.997467 recalc. total energy: -752.997467 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 39363084 moves confirmed later: 43947402 all moves confirmed: 83310486 percent of confirmed moves: 10.413811 current total energy: -687.622630 recalc. total energy: -687.622630 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 48625325 moves confirmed later: 55828142 all moves confirmed: 104453467 percent of confirmed moves: 13.056683 current total energy: -621.993578 recalc. total energy: -621.993578 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 45689086 moves confirmed later: 52024550 all moves confirmed: 97713636 percent of confirmed moves: 12.214204 current total energy: -645.317239 recalc. total energy: -645.317239 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 44421491 moves confirmed later: 50444959 all moves confirmed: 94866450 percent of confirmed moves: 11.858306 current total energy: -600.007605 recalc. total energy: -600.007605 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 40526217 moves confirmed later: 45452863 all moves confirmed: 85979080 percent of confirmed moves: 10.747385 current total energy: -532.659706 recalc. total energy: -532.659706 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 41810919 moves confirmed later: 47037731 all moves confirmed: 88848650 percent of confirmed moves: 11.106081 current total energy: -509.337651 recalc. total energy: -509.337651 out arg RESULTS//1/NP2-2-5500a2c3_01 Time of doing 8000000 iterations: 8001.026 seconds